methyl 4-amino-4-phenylbutanoate hydrochloride

• ChemBase ID: 271169
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCC(c1ccccc1)N)OC.Cl
• Canonical SMILES: COC(=O)CCC(c1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H
• InChIKey: LBYZXIYIAGQDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-4-phenylbutanoate hydrochloride
• Synonyms: methyl 4-amino-4-phenylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD17977095
• PubChem SID: 164327079
• PubChem CID: 50988573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.699218
• LogD (pH = 7.4): -0.9617039
• Log P: 1.3083327
• Molar Refractivity: 54.5097 cm^3
• Polarizability: 21.822891 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%