Basic information
- CAS
20410-98-4- Standard SMILES
Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314- InChIKey
JLVNEHKORQFVQJ-PYIJOLGTSA-N- Molecular formula
- C20H25NO4
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.17835828
Overview
6alpha-Naltrexol is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 6beta-Naltrexol
- IUPAC
- (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
- English name
- 6-beta-Naltrexol HCl
- Molecular formula
- C20H25NO4
- Molecular weight
- 343.42
Names & synonyms
6beta-Naltrexol49625-89-0beta-NaltrexolAIKO-1506beta-HydroxynaltrexoneDTXSID80197942J0W963M37T6.BETA.-HYDROXYNALTREXONEMorphinan-3,6,14-triol, 17-(cyclopropylmethyl)-4,5-epoxy-, (5.alpha.,6.beta.)-17-(Cyclopropylmethyl)-4,5-epoxymorphinan-3,6beta,14-triolMorphinan-3,6,14-triol, 17-(cyclopropylmethyl)-4,5-epoxy-, (5alpha,6beta)-.BETA.-NALTREXOL
Show more names
-NALTREXOLb-Naltrexol6b-Naltrexo6-Naltrexola-Naltrexol6β-Naltrexol6-β-Naltrexol HCl6β-Naltrexol (CRM)6-Hydroxynaltrexone6b-Hydroxynaltrexone
RefChem:5444036.BETA.-NALTREXOLDTXCID401204336alpha-Naltrexol6|A-Naltrexol6alpha-Hydroxynaltrexonealpha-Naltrexol6b-Naltrexol
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Melting point
- 90 · 90-96C
- Boiling point
- 557.5 · 557.5±50.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- Refrigerator
- pka
- 9.39 · 9.39±0.60(Predicted)
- form
- liquid
- Major Application
- forensics and toxicology
- InChI
- 1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
- InChIKey
- JLVNEHKORQFVQJ-PYIJOLGTSA-N
- SMILES
- OC1=C(O2)C([C@]([C@@H]2[C@H](O)CC3)(CCN4CC5CC5)[C@]3(O)[C@H]4C6)=C6C=C1
- FDA UNII
- 0 W963M37T · J0W963M37T
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- wgk
- 1
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 11-23/24/25-39/23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- F,T
- safety_code
- 16-36/37-45
- Storage Class
- 3 - Flammable liquids
- target organs
- Eyes
- Hazard statements
- H225-H301+H311+H331-H370
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- Precautionary statements
- P210-P260-P280-P301+P310-P311
Chemistry & industry
Applications
UsesA metabolite of Naltrexone. Narcotic antagonist
UsesAn isotope Labelled metabolite of Naltrexone. Narcotic antagonist.
Suppliers34 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海明褀化学有限公司86-21-60936353
Clearsynth Labs Limited+91-22-26355700 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
Related reactions
1 records
Compound notes
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