ethyl 2,3-dimethylpyridine-4-carboxylate

• ChemBase ID: 815602
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O(C(=O)c1c(c(ncc1)C)C)CC
• Canonical SMILES: CCOC(=O)c1ccnc(c1C)C
• InChI: InChI=1S/C10H13NO2/c1-4-13-10(12)9-5-6-11-8(3)7(9)2/h5-6H,4H2,1-3H3
• InChIKey: ZYXNMVHQKNPZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dimethylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2,3-dimethylpyridine-4-carboxylate
• Synonyms: ethyl 2,3-dimethylisonicotinate

Database IDs

• CAS Number: 867141-53-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7105848
• LogD (pH = 7.4): 1.7599794
• Log P: 1.7606499
• Molar Refractivity: 50.3077 cm^3
• Polarizability: 19.22587 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%