Basic information
- CAS
96445-14-6- Standard SMILES
O=C1c2ccc(O)c3c2[C@]24CCN(CC5CC5)[C@H]1[C@]2(O)CCC(=O)[C@@H]4O3- InChIKey
MLHMRULRADVYER-FUMNGEBKSA-N- Molecular formula
- C20H21NO5
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.14197277
Overview
lower affinity for opioid binding sites than naltrexone; RN & structure given in first source; RN not in Chemline 8/85
Names & identifiers
- Preferred name
- 10-Ketonaltrexone
- IUPAC
- (4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
- English name
- 10-ketonaltrexone
- Molecular formula
- C20H21NO5
- Molecular weight
- 355.39
Names & synonyms
10-Ketonaltrexone96445-14-6BFV7ALA2A910-OXONALTREXONERefChem:437070Naltrexone EP Impurity I10-Oxo Naltrexone(4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione10-Oxo Naltrexone (1.0mg/ml in Acetonitrile)(4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13(7aH)-dioneMorphinan-6,10-dione, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5a)-; 10-Ketonaltrexone; 10-OxonaltrexoneNaltrexone impurity I
Show more names
Naltrexone-009Naltrexone Impurity 3Naloxone EP Impurity I10-Ketonaltrexone solutionNaltrexone EP Impurity I (10-Keto Naltrexone)Naltrexone Impurity 3(Naltrexone EP Impurity I)17-(Cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxymorphinan-6,10-dione
UNII-BFV7ALA2A9orb2815028DTXSID30914505FK7198210-Ketonaltrexone - in methanol solutionIN167109PD21287510-Oxo Naltrexone (1 mg/ml in Acetonitrile)
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 692
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Narcotics
Physicochemical properties
- Melting point
- 160 · 160-165°C
- Boiling point
- 633.6 · 633.6±55.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 7.18 · 7.18±0.40(Predicted)
- form
- Solid
- color
- Off-White to Pale Yellow
- FDA UNII
- 7 ALA2A9 · BFV7ALA2A9
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (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
- 7-16-36/37-45
- Hazard statements
- H225-H301+H311+H331-H370
- Precautionary statements
- P210-P260-P280-P301+P310-P311
Chemistry & industry
Applications
UsesNaltrexone
Suppliers41 total
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
仙桃市丽昭医药科技有限公司18571672902 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [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]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
TargetMol 中国（陶术生物）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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