ethyl 3-chloropyridine-4-carboxylate

• ChemBase ID: 799117
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1c(cncc1)Cl)CC
• Canonical SMILES: CCOC(=O)c1ccncc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2H2,1H3
• InChIKey: VNSAFDGQUZWUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-chloropyridine-4-carboxylate
• Synonyms: ethyl 3-chloroisonicotinate

Database IDs

• CAS Number: 211678-96-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7198145
• LogD (pH = 7.4): 1.7199019
• Log P: 1.719903
• Molar Refractivity: 45.4798 cm^3
• Polarizability: 17.654526 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%