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

• ChemBase ID: 180583
• Molecular Formular: C10H13ClN2O4
• Molecular Mass: 260.67422
• Monoisotopic Mass: 260.05638459
• SMILES: N(C(C(=O)O)C(O)C)C(=O)c1cnccc1.Cl
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1cccnc1)O.Cl
• InChI: InChI=1S/C10H12N2O4.ClH/c1-6(13)8(10(15)16)12-9(14)7-3-2-4-11-5-7;/h2-6,8,13H,1H3,(H,12,14)(H,15,16);1H
• InChIKey: XGYGYSOSSTXZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236493
• PubChem CID: 52993122

CALCULATED PROPERTIES

• Acid pKa: 3.01426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.01924
• LogD (pH = 7.4): -4.196046
• Log P: -1.4926249
• Molar Refractivity: 54.4172 cm^3
• Polarizability: 20.891834 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