ethyl 6-chloro-4-ethoxypyridine-3-carboxylate

• ChemBase ID: 89269
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: O=C(c1cnc(cc1OCC)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cnc(cc1OCC)Cl
• InChI: InChI=1S/C10H12ClNO3/c1-3-14-8-5-9(11)12-6-7(8)10(13)15-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: NLJBDVLNDXIFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-ethoxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-ethoxypyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-4-ethoxypyridine-3-carboxylate; 2-Chloro-4-ethoxy-5-(ethoxycarbonyl)pyridine; Ethyl 6-chloro-4-ethoxynicotinate

Database IDs

• CAS Number: 40296-47-7
• PubChem SID: 162076150
• PubChem CID: 12326822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.139202
• LogD (pH = 7.4): 2.1392167
• Log P: 2.139217
• Molar Refractivity: 57.7529 cm^3
• Polarizability: 22.065903 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold