ethyl 6-chloropyridine-2-carboxylate

• ChemBase ID: 245908
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(C(=O)OCC)cccc1Cl
• Canonical SMILES: CCOC(=O)c1cccc(n1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-7(9)10-6/h3-5H,2H2,1H3
• InChIKey: ORSVWYSFUABOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloropyridine-2-carboxylate
• Synonyms: ethyl 6-chloropyridine-2-carboxylate; Ethyl 6-chloropicolinate

Database IDs

• CAS Number: 21190-89-6
• MDL Number: MFCD09878438
• PubChem SID: 164301818
• PubChem CID: 11063114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1259305
• LogD (pH = 7.4): 2.1259305
• Log P: 2.1259305
• Molar Refractivity: 46.1691 cm^3
• Polarizability: 17.687645 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%; 95+%