4747-99-3 (四氢罂粟林,6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-)

快速询单

结构式：

四氢罂粟林MOL文件

CAS号：

4747-99-3

中文名称：

四氢罂粟林

英文名称：

6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-

分子式：

C₁₆H₁₇NO₄

分子量：

287.310484647751

四氢罂粟林(4747-99-3)名称与标识符

名称

中文别名：

2-((3AR,4S,6R,6AS)-6-氨基-2,2-甲基四氢-3AH-环戊基[D] [1,3]并二氧-4-氧)乙醇;四氢维洛林;四氢罂粟林;

英文别名：

6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-;1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;Norlaudanosoline;(R,S)-Norlaudanosoline;1-(3,4-Dihydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol;1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;6,7-Isoquinolinediol,1-((3,4-dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro;CHEMBL19068;V1EWJ6B8KY;ABXZOXDTHTTZJW-UHFFFAOYSA-N;AKOS037623582;4747-99-3;UNII-V1EWJ6B8KY;1-((3,4-DIHYDROXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-ISOQUINOLINEDIOL;1-(3,4-Dihydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol #;(+/-)-NORLAUDANOSOLINE;Tetrahydroxypapaveroline;Tetrahydropapaveroline;6,7-dihydroxy-1-(3',4'-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline;Oprea1_179526;6,7-Isoquinolinediol, 1-((3,4-dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro-;TETRAHYDROPAPAVEROLINE [MI];Papaveroline, 1,2,3,4-tetrahydro-;CHEBI:28770;TETRAHYDROPAPAVEROLINE, (+/-)-;BDBM50027331;SCHEMBL221137;(+/-)-tetrahydropapaveroline;(RS)-NORLAUDANOSOLINE;Q27103884;Z2752228094;Norlaudanosoline Hydrobromide Salt;DTXSID70963850;1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide (JW8-5);C06350;

标识符

InChIKey：

ABXZOXDTHTTZJW-UHFFFAOYSA-N

Inchi：

1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2

SMILES：

OC1C(=CC2CCNC(CC3C=CC(=C(C=3)O)O)C=2C=1)O

四氢罂粟林(4747-99-3)物化性质

实验特性

LogP : 2.26730
PSA : 92.95000
折射率 : 1.694
沸点 : 573.2°Cat760mmHg
闪点 : 235.1°C
密度 : 1.406

计算特性

精确分子量 : 287.11600
氢键供体数量 : 5
氢键受体数量 : 5
可旋转化学键数量 : 2
同位素质量 : 287.115758
重原子数量 : 21
复杂度 : 353
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 1
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） : 1.9
拓扑分子极性表面积 : 93

四氢罂粟林(4747-99-3)相关文献

1. Recent advances in the biosynthesis strategies of nitrogen heterocyclic natural products
Bo Gao,Bo Yang,Xudong Feng,Chun Li Nat. Prod. Rep. 2022 39 139
2. Biosynthesis of reticuline
Dewan S. Bhakuni,Awadhesh N. Singh,Shobha Tewari,Randhir S. Kapil J. Chem. Soc. Perkin Trans. 1 1977 1662
3. Preparation of unstable quinones in aqueous solution via pulse radiolytic one-electron oxidation of dihydroxybenzenes
Edward J. Land J. Chem. Soc. Faraday Trans. 1993 89 803
4. Biosynthesis of plant-specific alkaloids tetrahydroprotoberberines in engineered Escherichia coli
Wanli Zhao,Manyu Liu,Chen Shen,Kemeng Liu,Hanqing Liu,Chenhui Ou,Wenling Dai,Xiufeng Liu,Jihua Liu Green Chem. 2021 23 5944
5. 603. Alkaloid biosynthesis. Part VIII. Use of optically active precursors for investigation on the biosynthesis of morphine alkaloids
A. R. Battersby,D. M. Foulkes,R. Binks J. Chem. Soc. 1965 3323
6. Alkaloid biosynthesis. Part XI. Studies related to the formation and oxidation of reticuline in morphine biosynthesis
A. R. Battersby,D. M. Foulkes,M. Hirst,G. V. Parry,J. Staunton J. Chem. Soc. C 1968 210
7. 697. Alkaloid biosynthesis. Part IV. 1-Benzylisoquinolines as precursors of thebaine, codeine, and morphine
A. R. Battersby,R. Binks,R. J. Francis,D. J. McCaldin,H. Ramuz J. Chem. Soc. 1964 3600
8. The role of biocatalysis in the asymmetric synthesis of alkaloids – an update
Emmanuel Cigan,Bettina Eggbauer,Joerg H. Schrittwieser,Wolfgang Kroutil RSC Adv. 2021 11 28223
9. Alkaloid biosynthesis. Part XII. The biosynthesis of narcotine
A. R. Battersby,M. Hirst,D. J. McCaldin,R. Southgate,J. Staunton J. Chem. Soc. C 1968 2163

四氢罂粟林(4747-99-3) MSDS

基础信息

Name:	(+/-)-Tetrahydropapaveroline Hydrobromide 98% Material Safety Data Sheet
Synonym:	Norlaudanosoline Hydrobromide
CAS:	4747-99-3

Section 1 - Chemical Product ? MSDS Name:(+/-)-Tetrahydropapaveroline Hydrobromide 98% Material Safety Data Sheet
Synonym:Norlaudanosoline Hydrobromide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4747-99-3	(+/-)-Tetrahydropapaveroline Hydrobrom	98%	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.
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:

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
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. 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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 4747-99-3: 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: Powder
Color: slightly gray
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 277 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: C16H17NO4.HBr
Molecular Weight: 368.23

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 4747-99-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(+/-)-Tetrahydropapaveroline Hydrobromide - 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# 4747-99-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4747-99-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4747-99-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A