ethyl 2-chloro-5-ethylpyridine-3-carboxylate

• ChemBase ID: 813319
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: n1c(c(cc(c1)CC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc(CC)cnc1Cl
• InChI: InChI=1S/C10H12ClNO2/c1-3-7-5-8(9(11)12-6-7)10(13)14-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: APQMAOWJHSXJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-ethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-ethylpyridine-3-carboxylate
• Synonyms: 2-CHLORO-5-ETHYLPYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 152362-03-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8980687
• LogD (pH = 7.4): 2.89807
• Log P: 2.89807
• Molar Refractivity: 56.1833 cm^3
• Polarizability: 21.280235 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%