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

• ChemBase ID: 801356
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(cc(c(c1)Cl)C)C(=O)OC
• Canonical SMILES: Cc1cc(ncc1Cl)C(=O)OC
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(8(11)12-2)10-4-6(5)9/h3-4H,1-2H3
• InChIKey: NFBXFCOGFKVJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-4-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-4-methylpyridine-2-carboxylate
• Synonyms: METHYL 5-CHLORO-4-METHYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0623455
• LogD (pH = 7.4): 2.0623665
• Log P: 2.0623667
• Molar Refractivity: 45.4004 cm^3
• Polarizability: 17.571096 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%