methyl 5-chloro-3-methylpyridine-2-carboxylate

• ChemBase ID: 807341
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(c(cc(c1)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1C)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: YZMKWTNQXIBEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-methylpyridine-2-carboxylate
• Synonyms: METHYL 5-CHLORO-3-METHYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0623581
• LogD (pH = 7.4): 2.0623667
• Log P: 2.0623667
• Molar Refractivity: 45.4004 cm^3
• Polarizability: 17.57375 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%