methyl 4-chloro-6-hydroxypyridine-2-carboxylate

• ChemBase ID: 815134
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O(C(=O)c1cc(cc(n1)O)Cl)C
• Canonical SMILES: COC(=O)c1cc(Cl)cc(n1)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-7(11)5-2-4(8)3-6(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: FNUVFUDZZWXUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-hydroxypyridine-2-carboxylate
• Synonyms: methyl 4-chloro-6-hydroxypicolinate

Database IDs

• CAS Number: 1060808-95-8

CALCULATED PROPERTIES

• Acid pKa: 10.309653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8398309
• LogD (pH = 7.4): 1.8393105
• Log P: 1.8398376
• Molar Refractivity: 42.6536 cm^3
• Polarizability: 16.49155 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%