3,4-dimethyl pyridine-3,4-dicarboxylate

• ChemBase ID: 278922
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(C(=O)OC)ccnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1C(=O)OC
• InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-3-4-10-5-7(6)9(12)14-2/h3-5H,1-2H3
• InChIKey: AUQUSBAFIHOGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl pyridine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl pyridine-3,4-dicarboxylate
• Synonyms: 3,4-dimethyl pyridine-3,4-dicarboxylate

Database IDs

• MDL Number: MFCD00160293
• PubChem SID: 164334832
• PubChem CID: 596231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7624297
• LogD (pH = 7.4): 0.7625261
• Log P: 0.76252735
• Molar Refractivity: 47.9517 cm^3
• Polarizability: 18.36671 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%