methyl 4-chloro-5-methylpyridine-2-carboxylate

• ChemBase ID: 290011
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O=C(OC)c1ncc(C)c(Cl)c1
• Canonical SMILES: COC(=O)c1ncc(c(c1)Cl)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-4-10-7(3-6(5)9)8(11)12-2/h3-4H,1-2H3
• InChIKey: KSYLPGBLKZFIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-5-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-5-methylpyridine-2-carboxylate
• Synonyms: Methyl 4-chloro-5-methylpicolinate

Database IDs

• CAS Number: 1104455-41-5
• PubChem SID: 180675542
• PubChem CID: 54772420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0623167
• LogD (pH = 7.4): 2.062366
• Log P: 2.0623667
• Molar Refractivity: 45.4004 cm^3
• Polarizability: 17.558784 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%