2,3-dimethyl pyridine-2,3-dicarboxylate

• ChemBase ID: 180168
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(C(=O)OC)nccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1C(=O)OC
• InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3
• InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl pyridine-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl pyridine-2,3-dicarboxylate
• Synonyms: 2,3-Pyridinedicarboxylic acid dimethyl ester; Dimethyl pyridine-2,3-dicarboxylate

Database IDs

• CAS Number: 605-38-9
• MDL Number: MFCD00186549
• PubChem SID: 164236078
• PubChem CID: 69058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94837016
• LogD (pH = 7.4): 0.94837755
• Log P: 0.94837767
• Molar Refractivity: 47.5797 cm^3
• Polarizability: 18.372084 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%