methyl 5-[5-(methoxycarbonyl)pyridin-3-yl]pyridine-3-carboxylate

• ChemBase ID: 90030
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: n1cc(cc(c1)C(=O)OC)c1cc(cnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)c1cncc(c1)C(=O)OC
• InChI: InChI=1S/C14H12N2O4/c1-19-13(17)11-3-9(5-15-7-11)10-4-12(8-16-6-10)14(18)20-2/h3-8H,1-2H3
• InChIKey: FHLQRZZILYBCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(methoxycarbonyl)pyridin-3-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-[5-(methoxycarbonyl)pyridin-3-yl]pyridine-3-carboxylate
• Synonyms: Dimethyl 5,5'-bipyridine-3,3'-dicarboxylate 97%; Dimethyl [3,3'-bipyridine]-5,5'-dicarboxylate

Database IDs

• CAS Number: 128612-43-1
• MDL Number: MFCD07363810
• PubChem SID: 162076885
• PubChem CID: 7210840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1906586
• LogD (pH = 7.4): 1.1920624
• Log P: 1.1920803
• Molar Refractivity: 70.931 cm^3
• Polarizability: 28.334076 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%