2-[methyl(pyridin-4-ylmethyl)amino]acetic acid

• ChemBase ID: 306692
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CN(Cc1ccncc1)C)O
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)O
• InChI: InChI=1S/C9H12N2O2/c1-11(7-9(12)13)6-8-2-4-10-5-3-8/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: WWHDOMCGMCEFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [methyl(pyridin-4-ylmethyl)amino]acetic acid
• Synonyms: N-methyl-N-(pyridin-4-ylmethyl)glycine

Database IDs

• CAS Number: 915922-64-4
• MDL Number: MFCD08059745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.570774
• LogD (pH = 7.4): -2.5647144
• Log P: -2.5583322
• Molar Refractivity: 48.5284 cm^3
• Polarizability: 18.83902 Å^3
• Polar Surface Area: 53.43 Å^2