2-(pyridin-3-ylformamido)acetic acid hydrochloride

• ChemBase ID: 216003
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: C(=O)(c1cnccc1)NCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C8H8N2O3.ClH/c11-7(12)5-10-8(13)6-2-1-3-9-4-6;/h1-4H,5H2,(H,10,13)(H,11,12);1H
• InChIKey: UDNOFGJGMOZNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylformamido)acetic acid hydrochloride
• IUPAC Traditional name: nicotinuric acid hydrochloride

Database IDs

• PubChem SID: 164271913
• PubChem CID: 52994226

CALCULATED PROPERTIES

• Acid pKa: 2.943172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.029622
• LogD (pH = 7.4): -4.1474614
• Log P: -1.4619281
• Molar Refractivity: 43.9608 cm^3
• Polarizability: 16.567488 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds