3-hydroxy-2-(pyridin-3-ylformamido)propanoic acid hydrochloride

• ChemBase ID: 200608
• Molecular Formular: C9H11ClN2O4
• Molecular Mass: 246.64764
• Monoisotopic Mass: 246.04073452
• SMILES: C(=O)(NC(C(=O)O)CO)c1cnccc1.Cl
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C9H10N2O4.ClH/c12-5-7(9(14)15)11-8(13)6-2-1-3-10-4-6;/h1-4,7,12H,5H2,(H,11,13)(H,14,15);1H
• InChIKey: PPWOAINHRRRMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(pyridin-3-ylformamido)propanoic acid hydrochloride
• IUPAC Traditional name: 3-hydroxy-2-(pyridin-3-ylformamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164256518
• PubChem CID: 20106722

CALCULATED PROPERTIES

• Acid pKa: 2.9196827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.530303
• LogD (pH = 7.4): -4.6293244
• Log P: -1.9490501
• Molar Refractivity: 49.9984 cm^3
• Polarizability: 19.075409 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds