261380-16-9 ((R)-N-BOC-2-(5-溴噻酚基),Boc-D-alpha-(5-bromothienyl)alanine)

CAS号:
261380-16-9
中文名称:
(R)-N-BOC-2-(5-溴噻酚基)
英文名称:
Boc-D-alpha-(5-bromothienyl)alanine
分子式:
C12H16BrNO4S
分子量:
350.228741645813

(R)-N-BOC-2-(5-溴噻酚基)(261380-16-9)名称与标识符

名称

中文别名:
(R)-N-BOC-2-(5-溴噻吩)丙氨酸;(R)-N-Boc-2-(5-溴噻吩基)丙氨酸;(R)-N-BOC-2-(5-溴噻酚基);Boc-3-(5-溴噻吩-2-基)-D-丙氨酸;Boc-D-2-(5-溴噻吩)丙氨酸;(R)-N-BOC-2-(5-溴噻吩)苯胺;
英文别名:
(R)-3-(5-Bromothiophen-2-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid;(R)-N-Boc-2-(5- bromothienyl)alanine;2-Thiophenepropanoicacid, 5-bromo-a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(aR)-;Boc-3-(5-bromothien-2-yl)-D-alanine;BOC-D-2-(5-BROMOTHIENYL)ALANINE;Boc-L-2-(5-BromoThienyl)-alanine;(R)-N-boc-2-(5-Bromothienyl)alanine(e.e.);Boc-D-2-(5-Br)-Thiophenealanine;BOC-D-THI(5-BR)-OH;N-TERT-BUTOXYCARBONYL-(5-BROMO-2-THIENYL)-D-ALANINE;A50226;(2R)-3-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(R)-N-Boc-2-(5-Bromothienyl)alanine;PS-12521;(2R)-3-(5-bromothiophen-2-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid;261380-16-9;CS-0320583;(R)-3-(5-bromothiophen-2-yl)-2-(tert-butoxycarbonylamino)propanoic acid;Boc-D-2-(5-Bromothienyl)alanine (Boc-D-2Thi(5-Br)-OH);MFCD01320877;AKOS016843736;2-Thiophenepropanoic acid, 5-bromo-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-, (alphaR)-;(2R)-3-(5-BROMOTHIOPHEN-2-YL)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOIC ACID;Boc-D-alpha-(5-bromothienyl)alanine;

标识符

MDL:
MFCD01320877
InChIKey:
HHNNFRCLMQFXBA-MRVPVSSYSA-N
Inchi:
1S/C12H16BrNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)6-7-4-5-9(13)19-7/h4-5,8H,6H2,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1
SMILES:
BrC1=CC=C(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)S1

(R)-N-BOC-2-(5-溴噻酚基)(261380-16-9)物化性质

实验特性

  • LogP : 3.42190
  • PSA : 103.87000
  • 折射率 : 1.566
  • 沸点 : 473.8°C at 760 mmHg
  • 熔点 : 68.8 °C
  • 闪点 : 240.4°C
  • 颜色与性状 : 白色结晶粉末
  • 密度 : 1.4628 (estimate)

计算特性

  • 精确分子量 : 348.99800
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 7
  • 同位素质量 : 347.990516
  • 重原子数量 : 19
  • 复杂度 : 340
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 3.3
  • 拓扑分子极性表面积 : 107

(R)-N-BOC-2-(5-溴噻酚基)(261380-16-9)安全信息

(R)-N-BOC-2-(5-溴噻酚基)(261380-16-9)海关数据

海关编码:
2934999090
海关数据:

中国海关编码:

2934999090

概述:

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途

Summary:

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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(R)-N-BOC-2-(5-溴噻酚基)(261380-16-9) MSDS

基础信息

Name:(R)-N-BOC-2-(5-Bromothienyl)Alanine 95% (98% E.E.) Material Safety Data Sheet
Synonym:N-tert-Butoxycarbonyl-(5-Bromo-2-Thienyl)-D-Alanine
CAS:261380-16-9
Section 1 - Chemical Product ? MSDS Name:(R)-N-BOC-2-(5-Bromothienyl)Alanine 95% (98% E.E.) Material Safety Data Sheet
Synonym:N-tert-Butoxycarbonyl-(5-Bromo-2-Thienyl)-D-Alanine

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
261380-16-9(R)-N-BOC-2-(5-Bromothienyl)Alanine95%unlisted
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.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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:
Treat symptomatically and supportively.

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 chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 261380-16-9: 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: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 68.8 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H16BrNO4S
Molecular Weight: 350.23

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 261380-16-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(R)-N-BOC-2-(5-Bromothienyl)Alanine - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

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.
WGK (Water Danger/Protection)
CAS# 261380-16-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 261380-16-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 261380-16-9 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A