2-(pyridin-4-ylformamido)acetic acid

• ChemBase ID: 45585
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(NCC(=O)O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCC(=O)O
• InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)
• InChIKey: HKCLSDCBERVTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylformamido)acetic acid
• IUPAC Traditional name: isonicotinylglycine
• Synonyms: 2-(Isonicotinoylamino)acetic acid; (isonicotinoylamino)acetic acid

Database IDs

• MDL Number: MFCD00995797
• PubChem SID: 162050348
• PubChem CID: 160607

CALCULATED PROPERTIES

• Acid pKa: 2.8670893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0642385
• LogD (pH = 7.4): -4.153367
• Log P: -1.3744143
• Molar Refractivity: 43.9608 cm^3
• Polarizability: 16.566885 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -0.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%