rel-(alphaR)-3-Chloro-alpha-((1R)-1-((1,1-dimethylethyl)amino)ethyl)benzenemethanol
Basic information
- CAS
92264-82-9- Standard SMILES
C[C@H](NC(C)(C)C)[C@@H](O)c1cccc(Cl)c1- InChIKey
NDPTTXIBLSWNSF-JOYOIKCWSA-N- Molecular formula
- C13H20ClNO
- Average molar mass
- 241.76 g/mol
- Monoisotopic mass
- 241.123342
Names & identifiers
- Preferred name
- rel-(alphaR)-3-Chloro-alpha-((1R)-1-((1,1-dimethylethyl)amino)ethyl)benzenemethanol
- IUPAC
- (1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
- English name
- (R*,R*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
- Molecular formula
- C13H20ClNO
- Molecular weight
- 241.76
Names & synonyms
92264-82-9threohydrobupropion988C8SFV4FBenzenemethanol, 3-chloro-alpha-((1R)-1-((1,1-dimethylethyl)amino)ethyl)-, (alphaR)-rel-rel-(alphaR)-3-Chloro-alpha-[(1R)-1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanolrel-(alphaR)-3-Chloro-alpha-((1R)-1-((1,1-dimethylethyl)amino)ethyl)benzenemethanolRefChem:879173rac threo-Dihydro Bupropion(1S,2S)-2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-ol153365-82-3rac threo-DihydrobupropionBupropion Impurity 71
Show more names
Bupropion metabolite Brac threo-HydroxybupropionBupropion Impurity 27 MonomerThreohydroxy Bupropion (Racemic)(R*,R*)-3-CHLORO-ALPHA-[1-[(1,1-DIMETHYLETHYL)AMINO]ETHYL]BENZENEMETHANOL(αR)-rel-3-Chloro-α-[(1R)-1-[(1,1-diMethylethyl)aMino]ethyl]benzeneMethanolrel-(αR)-3-Chloro-α-[(1R)-1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanolBenzenemethanol, 3-chloro-α-[(1R)-1-[(1,1-dimethylethyl)amino]ethyl]-, (αR)-rel-
S,S-threo-HydrobupropionUNII-988C8SFV4FThreohydrobupropion, (+-)-SCHEMBL1226880SCHEMBL30252298DTXSID70431488MFCD00871183AKOS030243043
Database identifiers
- CAS
92264-82-9- PubChem CID
- 9834682
- DTXSID
DTXSID70431488- UNII
- 988C8SFV4F
- EC Number
- 689-762-9
- Nikkaji
- J564.104G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Bupropion
Physicochemical properties
- Melting point
- 52 · 52-53°C
- Boiling point
- 347.2 · 347.2±27.0 °C(Predicted)
- Density
- 1.078 · 1.078
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Dichloromethane (Slightly), Ethanol (Slightly)
- pka
- 13.67 · 13.67±0.20(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 988 C8SFV4F · 988C8SFV4F
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 9999999999
- Signal word
- Warning
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesA metabolite of the drug Bupropion (B689625).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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