3-[(2-phenylethyl)amino]propanoic acid hydrochloride

• ChemBase ID: 268504
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCNCCc1ccccc1)O.Cl
• Canonical SMILES: OC(=O)CCNCCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c13-11(14)7-9-12-8-6-10-4-2-1-3-5-10;/h1-5,12H,6-9H2,(H,13,14);1H
• InChIKey: ILGJQRDHILDTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-phenylethyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(2-phenylethyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11100343
• PubChem SID: 164324414
• PubChem CID: 9877961

CALCULATED PROPERTIES

• Polarizability: 21.493135 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9161644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94520617
• LogD (pH = 7.4): -0.9368052
• Log P: -0.9365311
• Molar Refractivity: 54.845 cm^3

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.742

Product Information

• Purity: 95%