2-(pyridin-2-ylformamido)acetic acid

• ChemBase ID: 278105
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(NCC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccccn1
• InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-3-1-2-4-9-6/h1-4H,5H2,(H,10,13)(H,11,12)
• InChIKey: MNYZGNSHBPLAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylformamido)acetic acid
• IUPAC Traditional name: (pyridin-2-ylformamido)acetic acid
• Synonyms: 2-(pyridin-2-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD08444886
• PubChem SID: 164334015
• PubChem CID: 11788622

CALCULATED PROPERTIES

• Acid pKa: 3.1363451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6581247
• LogD (pH = 7.4): -3.7647202
• Log P: -0.30627662
• Molar Refractivity: 43.5888 cm^3
• Polarizability: 16.572075 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.251

Product Information

• Purity: 95%