methyl 6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 159036
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(c(ncc(c1OC)C(=O)OC)COC(=O)C)C
• Canonical SMILES: COC(=O)c1cnc(c(c1OC)C)COC(=O)C
• InChI: InChI=1S/C12H15NO5/c1-7-10(6-18-8(2)14)13-5-9(11(7)16-3)12(15)17-4/h5H,6H2,1-4H3
• InChIKey: PPBFZGYXTILFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162253171
• PubChem CID: 68791157

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85390794
• LogD (pH = 7.4): 0.86984074
• Log P: 0.870048
• Molar Refractivity: 62.876 cm^3
• Polarizability: 24.514822 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - A167525

Omeprazole intermediate.