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92264-82-9 molecular structure
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(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

ChemBase ID: 167381
Molecular Formular: C13H20ClNO
Molecular Mass: 241.757
Monoisotopic Mass: 241.12334195
SMILES and InChIs

SMILES:
c1cc(cc(c1)[C@@H]([C@@H](NC(C)(C)C)C)O)Cl
Canonical SMILES:
C[C@@H]([C@H](c1cccc(c1)Cl)O)NC(C)(C)C
InChI:
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1
InChIKey:
NDPTTXIBLSWNSF-JOYOIKCWSA-N

Cite this record

CBID:167381 http://www.chembase.cn/molecule-167381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
IUPAC Traditional name
(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
Synonyms
(αR)-rel-3-Chloro-α-[(1R)-1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
rac threo-Hydroxybupropion
rac threo-Dihydro Bupropion
CAS Number
92264-82-9
PubChem SID
162261514
PubChem CID
9834682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448675 external link Add to cart
PubChem 9834682 external link
Data Source Data ID Price
TRC
D448675 external link Add to cart Please log in.
Data Source Data ID
PubChem 9834682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8068695  H Acceptors
H Donor LogD (pH = 5.5) -0.22224288 
LogD (pH = 7.4) 0.70772356  Log P 2.9758391 
Molar Refractivity 68.2977 cm3 Polarizability 27.219843 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
52-53°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448675 external link
A metabolite of the drug Bupropion (B689625).

REFERENCES

REFERENCES

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  • • Hsyu, P-H., et al.: J. Clin. Pharmacol., 37, 737 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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