ethyl 5-chloropyridine-3-carboxylate

• ChemBase ID: 61805
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(cncc(c1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
• InChIKey: NPPHNBKRBUSDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloropyridine-3-carboxylate
• Synonyms: Ethyl 5-chloronicotinate

Database IDs

• CAS Number: 20825-98-3
• MDL Number: MFCD01692171
• PubChem SID: 162027544
• PubChem CID: 210009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7198691
• LogD (pH = 7.4): 1.7199025
• Log P: 1.719903
• Molar Refractivity: 45.4798 cm^3
• Polarizability: 17.637333 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%