2-[benzyl(methyl)amino]acetic acid

• ChemBase ID: 71680
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1cccc(c1)CN(C)CC(=O)O
• Canonical SMILES: CN(Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-11(8-10(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
• InChIKey: OZKZHAPLKMRAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]acetic acid
• IUPAC Traditional name: [benzyl(methyl)amino]acetic acid
• Synonyms: N-Benzyl-N-methylglycine

Database IDs

• CAS Number: 37429-48-4
• MDL Number: MFCD09711201
• PubChem SID: 162037132
• PubChem CID: 301761

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

Safety Information

• Storage Warning: IRRITANT