2-[(2-phenylethyl)amino]acetic acid hydrochloride

• ChemBase ID: 273742
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(O)CNCCc1ccccc1.Cl
• Canonical SMILES: OC(=O)CNCCc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c12-10(13)8-11-7-6-9-4-2-1-3-5-9;/h1-5,11H,6-8H2,(H,12,13);1H
• InChIKey: ZPARXAPXKAKNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785550
• PubChem SID: 164329652
• PubChem CID: 13236086

CALCULATED PROPERTIES

• Acid pKa: 2.210032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1732702
• LogD (pH = 7.4): -1.1733942
• Log P: -1.1731522
• Molar Refractivity: 50.1456 cm^3
• Polarizability: 19.651905 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -1.027

Product Information

• Purity: 95%