rel-Methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
Basic information
- CAS
77955-41-0- Standard SMILES
COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1- InChIKey
HGAQACVANZGWKA-KBXCAEBGSA-N- Molecular formula
- C19H23NO3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.1677936
Names & identifiers
- Preferred name
- rel-Methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
- IUPAC
- methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
- English name
- BRL-26830
- Molecular formula
- C19H23NO3
- Molecular weight
- 313.39
Names & synonyms
rel-Methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate77955-41-0A3JKN6VL4TSCHEMBL11172401DTXSID801356763BRL-26830Benzoic acid, 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-, methyl ester, rel-Benzoic acid, 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-, methyl ester, (R*,R*)-(+/-)-
Database identifiers
- CAS
77955-41-0- PubChem CID
- 5486798
- DTXSID
DTXSID801356763- UNII
- A3JKN6VL4T
- Nikkaji
- J367.369C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Boiling point
- 467.2 · 467.2±34.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- 13.95 · 13.95±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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