2-[benzyl(methyl)amino]acetic acid hydrochloride

• ChemBase ID: 124099
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(CN(Cc1ccccc1)C)O.Cl
• Canonical SMILES: CN(Cc1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-11(8-10(12)13)7-9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H,12,13);1H
• InChIKey: HNODJYKGBYTKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196256
• PubChem SID: 162218452
• PubChem CID: 45792496

CALCULATED PROPERTIES

• Acid pKa: 1.8303376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3354441
• LogD (pH = 7.4): -1.3386803
• Log P: -1.3354831
• Molar Refractivity: 50.6853 cm^3
• Polarizability: 19.725965 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%
• Salt Data: HCl