methyl 3-hydroxypyridine-2-carboxylate hydrochloride

• ChemBase ID: 799761
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: Cl.O(C(=O)c1c(cccn1)O)C
• Canonical SMILES: COC(=O)c1ncccc1O.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c1-11-7(10)6-5(9)3-2-4-8-6;/h2-4,9H,1H3;1H
• InChIKey: ISMDDOBXUOUCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-hydroxypyridine-2-carboxylate hydrochloride
• Synonyms: methyl 3-hydroxypicolinate hydrochloride

Database IDs

• CAS Number: 62733-99-7

CALCULATED PROPERTIES

• Acid pKa: 9.054856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.290606
• LogD (pH = 7.4): 1.2820076
• Log P: 1.2913353
• Molar Refractivity: 37.5353 cm^3
• Polarizability: 14.526724 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%