benzyl 3-aminopropanoate hydrochloride

• ChemBase ID: 239462
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(CCN)OCc1ccccc1.Cl
• Canonical SMILES: NCCC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;/h1-5H,6-8,11H2;1H
• InChIKey: QIBWNGWEFYSLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminopropanoate hydrochloride
• IUPAC Traditional name: benzyl 3-aminopropanoate hydrochloride
• Synonyms: benzyl 3-aminopropanoate hydrochloride

Database IDs

• MDL Number: MFCD22378745
• PubChem SID: 164295372
• PubChem CID: 19434764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0033357
• LogD (pH = 7.4): -0.90612197
• Log P: 0.9599044
• Molar Refractivity: 50.0845 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%