methyl 5-chloro-2-hydroxypyridine-3-carboxylate

• ChemBase ID: 806549
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O(C(=O)c1cc(cnc1O)Cl)C
• Canonical SMILES: COC(=O)c1cc(Cl)cnc1O
• InChI: InChI=1S/C7H6ClNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: LZVORHGJRMOPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-hydroxypyridine-3-carboxylate
• Synonyms: METHYL 5-CHLORO-2-HYDROXYNICOTINATE

Database IDs

• CAS Number: 886360-77-6

CALCULATED PROPERTIES

• Acid pKa: 11.154324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3039863
• LogD (pH = 7.4): 2.303912
• Log P: 2.3039873
• Molar Refractivity: 43.0256 cm^3
• Polarizability: 16.490314 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%