ethyl 6-chloro-5-methylpyridine-2-carboxylate

• ChemBase ID: 289558
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(OCC)c1nc(Cl)c(C)cc1
• Canonical SMILES: CCOC(=O)c1ccc(c(n1)Cl)C
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)7-5-4-6(2)8(10)11-7/h4-5H,3H2,1-2H3
• InChIKey: SBVZGBHQUUQLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-5-methylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-5-methylpyridine-2-carboxylate
• Synonyms: Ethyl 6-chloro-5-methylpicolinate

Database IDs

• CAS Number: 178421-21-1
• MDL Number: MFCD17011770
• PubChem SID: 180675089
• PubChem CID: 9837074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6393518
• LogD (pH = 7.4): 2.6393518
• Log P: 2.6393518
• Molar Refractivity: 51.2103 cm^3
• Polarizability: 19.441683 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%