methyl 2-chloro-3-methylpyridine-4-carboxylate

• ChemBase ID: 806555
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1c(c(ncc1)Cl)C)C
• Canonical SMILES: Cc1c(ccnc1Cl)C(=O)OC
• InChI: InChI=1S/C8H8ClNO2/c1-5-6(8(11)12-2)3-4-10-7(5)9/h3-4H,1-2H3
• InChIKey: LUWGTKBLQCPEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-3-methylpyridine-4-carboxylate
• Synonyms: METHYL 2-CHLORO-3-METHYLISONICOTINATE

Database IDs

• CAS Number: 787596-41-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.096692
• LogD (pH = 7.4): 2.0966935
• Log P: 2.0966935
• Molar Refractivity: 46.8337 cm^3
• Polarizability: 17.610178 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%