2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase ID: 16942
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(CN(CC(=O)O)C)ccccn1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)O
• InChI: InChI=1S/C9H12N2O2/c1-11(7-9(12)13)6-8-4-2-3-5-10-8/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: ZWHPSRPVBRXIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [methyl(pyridin-2-ylmethyl)amino]acetic acid
• Synonyms: N-methyl-N-(pyridin-2-ylmethyl)glycine; (Methyl-pyridin-2-ylmethyl-amino)-acetic acid

Database IDs

• CAS Number: 669083-52-7
• MDL Number: MFCD07643172
• PubChem SID: 160980249
• PubChem CID: 6483882

CALCULATED PROPERTIES

• Acid pKa: 2.4694612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0993166
• LogD (pH = 7.4): -2.861111
• Log P: -2.073385
• Molar Refractivity: 48.0062 cm^3
• Polarizability: 18.840088 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false