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

• ChemBase ID: 50575
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(cnc(c(c1)C(=O)OC)Cl)C
• Canonical SMILES: COC(=O)c1cc(C)cnc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5/h3-4H,1-2H3
• InChIKey: FOKUGIKLNXFRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65169-43-9
• MDL Number: MFCD07375372
• PubChem SID: 162055338
• PubChem CID: 11636946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0966918
• LogD (pH = 7.4): 2.0966935
• Log P: 2.0966935
• Molar Refractivity: 46.8337 cm^3
• Polarizability: 17.623823 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8ClNO2

DETAILS

Sigma Aldrich - ADE000763

Other Notes
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