ethyl 2,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 245160
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(nc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C)C
• InChI: InChI=1S/C10H13NO2/c1-4-13-10(12)9-6-5-7(2)11-8(9)3/h5-6H,4H2,1-3H3
• InChIKey: IDTTVGCBBDITAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,6-dimethylpyridine-3-carboxylate
• Synonyms: ethyl 2,6-dimethylpyridine-3-carboxylate; 2,6-DIMETHYL-NICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1721-13-7
• MDL Number: MFCD03265777
• PubChem SID: 164301070
• PubChem CID: 351337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2543352
• LogD (pH = 7.4): 1.376784
• Log P: 1.3785987
• Molar Refractivity: 49.858 cm^3
• Polarizability: 19.225548 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%; 98%