2-hydroxy-2-(pyridin-3-yl)acetic acid hydrochloride

• ChemBase ID: 271639
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: C(=O)(C(c1cnccc1)O)O.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)O.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c9-6(7(10)11)5-2-1-3-8-4-5;/h1-4,6,9H,(H,10,11);1H
• InChIKey: JLCMCAXGUIUVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(pyridin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: hydroxy(pyridin-3-yl)acetic acid hydrochloride
• Synonyms: 2-hydroxy-2-(pyridin-3-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18089400
• PubChem SID: 164327549
• PubChem CID: 50988796

CALCULATED PROPERTIES

• Acid pKa: 2.9547822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2458003
• LogD (pH = 7.4): -3.6539016
• Log P: -1.4745437
• Molar Refractivity: 36.5469 cm^3
• Polarizability: 14.312206 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.995

Product Information

• Purity: 95%