4-[(2-phenylethyl)amino]butanoic acid hydrochloride

• ChemBase ID: 260931
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(O)CCCNCCc1ccccc1.Cl
• Canonical SMILES: OC(=O)CCCNCCc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c14-12(15)7-4-9-13-10-8-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2,(H,14,15);1H
• InChIKey: RCQSVXKXSMIFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenylethyl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(2-phenylethyl)amino]butanoic acid hydrochloride
• Synonyms: 4-[(2-phenylethyl)amino]butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197259
• PubChem SID: 164316841
• PubChem CID: 12220648

CALCULATED PROPERTIES

• Polarizability: 23.335196 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.40653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67522234
• LogD (pH = 7.4): -0.648195
• Log P: -0.64851063
• Molar Refractivity: 59.6 cm^3

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.406

Product Information

• Purity: 95%