ethyl 4-chloro-6-methylpyridine-2-carboxylate

• ChemBase ID: 61884
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(nc(cc(c1)Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(n1)C
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)8-5-7(10)4-6(2)11-8/h4-5H,3H2,1-2H3
• InChIKey: JGEIWLQNEUAPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-methylpyridine-2-carboxylate
• Synonyms: Ethyl 4-chloro-6-methylpyridine-2-carboxylate

Database IDs

• MDL Number: MFCD09839163
• PubChem SID: 162027623
• PubChem CID: 22727099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.037017
• LogD (pH = 7.4): 2.0371222
• Log P: 2.0371234
• Molar Refractivity: 49.6993 cm^3
• Polarizability: 19.385746 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%