146-14-5 (活性型维生素B2二钠盐,Flavine Adenine Dinucleotide)

CAS号:
146-14-5
中文名称:
活性型维生素B2二钠盐
英文名称:
Flavine Adenine Dinucleotide
分子式:
C27H33N9O15P2
分子量:
785.549747228622

活性型维生素B2二钠盐(146-14-5)名称与标识符

名称

中文别名:
[5-(6-氨基嘌呤-9-基)-3,4-二羟基四氢呋喃-2-基]甲基[[5-(7,8-二甲基-2,4-二氧代苯并[g]蝶啶-10-基)-2,3,4-三羟基戊氧基]-羟基磷酰]氢磷酸酯;氟-氨碇;黄素腺嘌呤二核苷酸;黄素腺嘌呤二核苷酸二钠;腺嘌呤黄素;腺嘌呤黄素二核苷酸;二核苷酸核黄素腺苷;二核苷酸黄素腺嘌呤;核黄素-11''-腺苷二磷酸二钠盐;核黄素-5'-腺苷二磷酸,RIBOFLAVIN-5'-ADENOSINE-DIPHOSPHATE;核黄素腺苷双核苷酸;黄素腺嘌呤二核苷酸二钠盐;活性型维生素B2二钠盐;鈉試劑;腺[嘌呤]黃素二苷酸;Β-黄素腺嘌呤二核苷酸;
英文别名:
Flavin adenine dinucleotide disodium salt;Flavine Adenine;Flavine Adenine Dinucleotide Disodium Salt;Riboflavin5'-(trihydrogen diphosphate), P'®Riboflavin5'-(trihydrogen diphosphate), P'®;5'-ester with adenosine;FLAVIN ADENINE DINUCLEOTIDE;Fademin;flavinat;flavitan;Flavinin;Wakadenin;NSC 112207;flavinadenindinucleotide;adenine-flavindinucleotide; Riboflavine, 5'-ester with adenosine 5'-diphosphate (8CI); Benzo[g]pteridine, riboflavin 5'-(trihydrogen diphosphate) deriv.;Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with riboflavine (8CI);Riboflavin 5'-(trihydrogen diphosphate), P'→5'-ester with adenosine; Riboflavine-adenine dinucleotide; Riboflavin-adenine dinucleotide; Riboflavin 5'-adenosine diphosphate; NSC 112207; Flavitan; Flavine-adenine dinucleotide; Flavine adenosine diphosphate; Flavinat; Flavin-adenine dinucleotide; Flavin adenin dinucleotide; Fademin; FAD; Adenine-riboflavine dinucleotide; Adenine- riboflavin dinucleotide; Adenine-flavine dinucleotide; Adenine-flavin dinucleotide;FAD;Benzo[g]pteridine, riboflavin 5'-(trihydrogen diphosphate) deriv.;Riboflavine, 5'-ester with adenosine 5'-diphosphate (8CI);Adenine-flavin dinucleotide;Adenine-flavine dinucleotide;Adenine-riboflavin dinucleotide;Adenine-riboflavine dinucleotide;Flavin adenin dinucleotide;Flavin-adenine dinucleotide;Flavine adenosine diphosphate;Flavine-adenine dinucleotide;MeSH ID: D005182;Riboflavin 5'-adenosine diphosphate;Riboflavin-adenine dinucleotide;Riboflavine-adenine dinucleotide;CHEMBL3580425;CERAPP_13213;AKOS032949856;flavin adenine dinu-cleotide;Flaziren (free acid);1H-Purin-6-amine, flavine dinucleotide;SR-01000944450;SR-01000944450-1;DTXSID70859284;Adenosine 5'-(trihydrogen pyrophosphate), 5'.fwdarw.5'-ester with riboflavine;Adenosine 5'-(trihydrogenpyrophosphate), 5'.fwdarw.5'-ester with riboflavine;Flanin F;Flavineadenosine diphosphate;NSC112207;Riboflavin 5'-adenosinediphosphate;FT-0626432;Riboflavin 5'-(trihydrogen diphosphate), 5'.fwdarw.5'-ester with adenosine;SCHEMBL16466795;Flamitajin B;Q32039181;Riboflavine 5'-(trihydrogen diphosphate), 5'.fwdarw.5'-ester with adenosine;FAD; NSC 112207;Adenine-riboflavin dinuceotide;1H-Purin-6-amine, flavin dinucleotide;adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate];Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine;Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine;FAD trianion;

标识符

MDL:
MFCD00041835
InChIKey:
VWWQXMAJTJZDQX-UHFFFAOYSA-N
Inchi:
1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)
SMILES:
P(=O)(O)(OP(=O)(O)OCC(C(C(CN1C2C(C(NC(N=2)=O)=O)=NC2C=C(C)C(C)=CC1=2)O)O)O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)O

活性型维生素B2二钠盐(146-14-5)物化性质

实验特性

  • LogP : -1.79440
  • PSA : 382.55000
  • Merck : 4091
  • 颜色与性状 : 橙黄色粉末
  • 稳定性 : Stable. Incompatible with strong oxidizing agents.
  • 溶解性 : 易溶于水,不溶于乙醇,水溶液呈黄绿色荧光,遇碱分解为核黄素。

计算特性

  • 精确分子量 : 785.15700
  • 氢键供体数量 : 9
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 13
  • 同位素质量 : 785.15713538g/mol
  • 重原子数量 : 53
  • 复杂度 : 1560
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -5
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 356

活性型维生素B2二钠盐(146-14-5)安全信息

活性型维生素B2二钠盐(146-14-5)海关数据

海关编码:
29349990

活性型维生素B2二钠盐(146-14-5)推荐厂家 更多厂家(41)

活性型维生素B2二钠盐(146-14-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Development of a high performance electrochemical cofactor regeneration module and its application to the continuous reduction of FAD
By Ruinatscha, Reto et al, Journal of Molecular Catalysis B: Enzymatic, 2014, 103, 100-105
合成路线:1 步
反应条件:
参考文献:
Spontaneous formation of RNA strands, peptidyl RNA, and cofactors
By Jauker, Mario et al, Angewandte Chemie, 2015, 54(48), 14564-14569
合成路线:1 步
反应条件:
参考文献:
Archaeal RibL: A New FAD Synthetase That Is Air Sensitive
By Mashhadi, Zahra et al, Biochemistry, 2010, 49(40), 8748-8755
合成路线:1 步
反应条件:
参考文献:
Ionic Liquids as Performance Additives for Electroenzymatic Syntheses
By Kohlmann, Christina et al, Chemistry - A European Journal, 2009, 11692-11700, S11692/1-S11692/11
合成路线:5 步
反应条件:
参考文献:
Use of Free Energy Relationships To Probe the Individual Steps of Hydroxylation of p-Hydroxybenzoate Hydroxylase: Studies with a Series of 8-Substituted Flavins
By Ortiz-Maldonado, Mariliz et al, Biochemistry, 1999, 38(25), 8124-8137

活性型维生素B2二钠盐(146-14-5)相关文献

活性型维生素B2二钠盐(146-14-5) MSDS

基础信息

Name:Flavine-adenine dinucleotide, 96% (uv-vis) Material Safety Data Sheet
Synonym:Adenine-riboflavin dinucleotide; Flavine Adenosine Diphosphate; Isoalloxazine-adenine dinucleotide; FAD.
CAS:146-14-5
Section 1 - Chemical Product MSDS Name: Flavine-adenine dinucleotide, 96% (uv-vis) Material Safety Data Sheet
Synonym: Adenine-riboflavin dinucleotide; Flavine Adenosine Diphosphate; Isoalloxazine-adenine dinucleotide; FAD.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
146-14-5Flavine-adenine dinucleotide96.0205-663-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
SECTION 4 - FIRST AID MEASURES
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Antidote: None reported.
SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.
SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 146-14-5: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C27H31N9Na2O15P2
Molecular Weight: 829.1955
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
None reported.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of phosphorus, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Will not occur.
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 146-14-5: AU7470000
LD50/LC50:
CAS# 146-14-5: Oral, mouse: LD50 = >7 gm/kg.
Carcinogenicity:
Flavine-adenine dinucleotide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
SECTION 12 - ECOLOGICAL INFORMATION Other No information available.
SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.
SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.
SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 146-14-5: No information available. Canada CAS# 146-14-5 is listed on Canada's NDSL List. CAS# 146-14-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 146-14-5 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 1/06/1999 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A