Basic information
- CAS
1131594-77-8- Standard SMILES
CCCCC(N)(C(=O)OC)c1cccc(Br)c1- InChIKey
TWKJCVKXJNXQAT-UHFFFAOYSA-N- Molecular formula
- C13H18BrNO2
- Average molar mass
- 300.19 g/mol
- Monoisotopic mass
- 299.05209
Names & identifiers
- Preferred name
- 2-Amino-2-(3-bromo-phenyl)-hexanoic acid methyl ester
- IUPAC
- methyl 2-amino-2-(3-bromophenyl)hexanoate
- English name
- 2-AMINO-2-(3-BROMO-PHENYL)-HEXANOIC ACID METHYL ESTER
- Molecular formula
- C13H18BrNO2
- Molecular weight
- 300.19
Names & synonyms
1131594-77-82-AMINO-2-(3-BROMO-PHENYL)-HEXANOIC ACID METHYL ESTERmethyl 2-amino-2-(3-bromophenyl)hexanoate2-amino-2-(3-bromophenyl)hexanoic acid methyl esterSCHEMBL7514595AKOS015843196DB-329820N14304Benzeneacetic acid, α-amino-3-bromo-α-butyl-, methyl ester
Database identifiers
- CAS
1131594-77-8- PubChem CID
- 45072260
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Boiling point
- 342.6 · 342.6±27.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 6.67 · 6.67±0.10(Predicted)
Chemistry & industry
Suppliers2 total
北京蓝博特科技有限公司010-56330744 18310155299 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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