2-(N-methyl-1-pyridin-4-ylformamido)acetic acid

• ChemBase ID: 45591
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(N(CC(=O)O)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccncc1)CC(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-11(6-8(12)13)9(14)7-2-4-10-5-3-7/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: HWLLCSPTXICKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-pyridin-4-ylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-pyridin-4-ylformamido)acetic acid
• Synonyms: 2-[Isonicotinoyl(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09050388
• PubChem SID: 162050354
• PubChem CID: 16777920

CALCULATED PROPERTIES

• Acid pKa: 2.9496655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7225838
• LogD (pH = 7.4): -3.9089494
• Log P: -1.0831829
• Molar Refractivity: 48.8575 cm^3
• Polarizability: 18.386625 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false