methyl 6-(hydroxymethyl)-4-methoxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 170887
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(ncc(c1OC)C(=O)OC)CO)C
• Canonical SMILES: COC(=O)c1cnc(c(c1OC)C)CO
• InChI: InChI=1S/C10H13NO4/c1-6-8(5-12)11-4-7(9(6)14-2)10(13)15-3/h4,12H,5H2,1-3H3
• InChIKey: AIOOMTPTWOTTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(hydroxymethyl)-4-methoxy-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(hydroxymethyl)-4-methoxy-5-methylpyridine-3-carboxylate
• Synonyms: Methyl 6-(Hydroxymethyl)-4-methoxy-5-methyl-3-pyridinecarboxylate; 6-(Hydroxymethyl)-4-methoxy-5-methyl-3-pyridinecarboxylic Acid Methyl Ester; 6-(Hydroxymethyl)-4-methoxy-5-methyl Nicotinic Acid Methyl Ester

Database IDs

• CAS Number: 1251762-18-1
• PubChem SID: 164226797
• PubChem CID: 68793711

CALCULATED PROPERTIES

• Acid pKa: 14.024002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30979452
• LogD (pH = 7.4): 0.42718044
• Log P: 0.4289226
• Molar Refractivity: 53.7245 cm^3
• Polarizability: 20.659723 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H948230

Omeprazole intermediate.