Basic information
- CAS
1212869-85-6- Standard SMILES
N[C@@H](CCO)c1cccc(Br)c1- InChIKey
ITAZYIGUHYEVEU-VIFPVBQESA-N- Molecular formula
- C9H12BrNO
- Average molar mass
- 230.1 g/mol
- Monoisotopic mass
- 229.01023
Names & identifiers
- Preferred name
- (s)-3-Amino-3-(3-bromophenyl)propan-1-ol
- IUPAC
- (3S)-3-amino-3-(3-bromophenyl)propan-1-ol
- English name
- (S)-3-Amino-3-(3-bromo-phenyl)-propan-1-ol
- Molecular formula
- C9H12BrNO
- Molecular weight
- 230.1
Names & synonyms
(s)-3-amino-3-(3-bromophenyl)propan-1-ol1212869-85-6(3s)-3-amino-3-(3-bromophenyl)propan-1-ol(S)-3-Amino-3-(3-bromo-phenyl)-propan-1-ol(S)-beta-(3-Bromophenyl)alaninol(s)-3-(3-bromophenyl)-beta-alaninolSCHEMBL13358902DTXSID80649633CS-0269048EN300-1163842Benzenepropanol, γ-amino-3-bromo-, (γS)-
Database identifiers
- CAS
1212869-85-6- PubChem CID
- 25417841
- DTXSID
DTXSID80649633
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Boiling point
- 348.591 · 348.591±27.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.467 · 1.467±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.888 · 14.888±0.10(predicted)
Chemistry & industry
Suppliers8 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13917420128 13062833949 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
河北博新生物科技有限公司19131160546 · [email protected]
米诺化工有限公司0086-15313090952
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
北京蓝博特科技有限公司010-56330744 18310155299 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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