methyl 2-[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate

• ChemBase ID: 289519
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: O=C(c1cc(c2nccc(C(=O)OC)c2)ncc1)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)c1nccc(c1)C(=O)OC
• InChI: InChI=1S/C14H12N2O4/c1-19-13(17)9-3-5-15-11(7-9)12-8-10(4-6-16-12)14(18)20-2/h3-8H,1-2H3
• InChIKey: HBWBVIDKBKOVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
• Synonyms: Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate

Database IDs

• CAS Number: 71071-46-0
• MDL Number: MFCD02669916
• PubChem SID: 180675050
• PubChem CID: 326419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9637221
• LogD (pH = 7.4): 1.9637802
• Log P: 1.9637809
• Molar Refractivity: 70.187 cm^3
• Polarizability: 28.34071 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%