methyl 4-chloro-6-(hydroxymethyl)pyridine-2-carboxylate

• ChemBase ID: 291646
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: O=C(OC)c1nc(CO)cc(Cl)c1
• Canonical SMILES: COC(=O)c1cc(Cl)cc(n1)CO
• InChI: InChI=1S/C8H8ClNO3/c1-13-8(12)7-3-5(9)2-6(4-11)10-7/h2-3,11H,4H2,1H3
• InChIKey: VOHMXHMSILAEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
• Synonyms: Methyl 4-chloro-6-(hydroxymethyl)picolinate

Database IDs

• CAS Number: 109880-43-5
• MDL Number: MFCD09263974
• PubChem SID: 180677177
• PubChem CID: 14083517

CALCULATED PROPERTIES

• Acid pKa: 13.992314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8630599
• LogD (pH = 7.4): 0.86306727
• Log P: 0.8630675
• Molar Refractivity: 46.6529 cm^3
• Polarizability: 18.309309 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%