2-(pyridin-3-ylformamido)butanedioic acid

• ChemBase ID: 180919
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: C(=O)(NC(CC(=O)O)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C10H10N2O5/c13-8(14)4-7(10(16)17)12-9(15)6-2-1-3-11-5-6/h1-3,5,7H,4H2,(H,12,15)(H,13,14)(H,16,17)
• InChIKey: LSIRGZKVRFDTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylformamido)butanedioic acid
• IUPAC Traditional name: 2-(pyridin-3-ylformamido)butanedioic acid

Database IDs

• PubChem SID: 164236829
• PubChem CID: 3102875

CALCULATED PROPERTIES

• Acid pKa: 2.8758912
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9081278
• LogD (pH = 7.4): -6.749978
• Log P: -1.5665424
• Molar Refractivity: 54.4901 cm^3
• Polarizability: 20.889658 Å^3
• Polar Surface Area: 116.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds