3,5-dimethyl pyridine-3,5-dicarboxylate

• ChemBase ID: 63679
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(cncc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)C(=O)OC
• InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3
• InChIKey: HDTNLHHNQYBOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl pyridine-3,5-dicarboxylate
• Synonyms: Dimethyl pyridine-3,5-dicarboxylate

Database IDs

• CAS Number: 4591-55-3
• MDL Number: MFCD00518827
• PubChem SID: 162029418
• PubChem CID: 78339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76249623
• LogD (pH = 7.4): 0.7625269
• Log P: 0.76252735
• Molar Refractivity: 47.9517 cm^3
• Polarizability: 18.363968 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%