2-(N-methyl-1-pyridin-2-ylformamido)acetic acid

• ChemBase ID: 263421
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(N(CC(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)CN(C(=O)c1ccccn1)C
• InChI: InChI=1S/C9H10N2O3/c1-11(6-8(12)13)9(14)7-4-2-3-5-10-7/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: BJAXEZMIXJTTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-pyridin-2-ylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-pyridin-2-ylformamido)acetic acid
• Synonyms: 2-(N-methylpyridin-2-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD09048577
• PubChem SID: 164319331
• PubChem CID: 16776132

CALCULATED PROPERTIES

• Acid pKa: 3.2701416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.303092
• LogD (pH = 7.4): -3.516807
• Log P: -0.08260055
• Molar Refractivity: 48.4855 cm^3
• Polarizability: 18.39188 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%