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

• ChemBase ID: 52704
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(ncc(c1)Cl)C)C(=O)OC
• Canonical SMILES: Cc1ncc(cc1C(=O)OC)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-7(8(11)12-2)3-6(9)4-10-5/h3-4H,1-2H3
• InChIKey: KYEIGXOFICMHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-methylpyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-2-methylnicotinate

Database IDs

• CAS Number: 350597-49-8
• MDL Number: MFCD09908061
• PubChem SID: 162057467
• PubChem CID: 10867045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4941598
• LogD (pH = 7.4): 1.4944613
• Log P: 1.4944652
• Molar Refractivity: 45.3227 cm^3
• Polarizability: 17.562132 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%