5-acetyl-2-chloro-6-methylpyridine-3-carbonitrile

• ChemBase ID: 39741
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(c(cc(c(n1)C)C(=O)C)C#N)Cl
• Canonical SMILES: N#Cc1cc(C(=O)C)c(nc1Cl)C
• InChI: InChI=1S/C9H7ClN2O/c1-5-8(6(2)13)3-7(4-11)9(10)12-5/h3H,1-2H3
• InChIKey: BPRSEFHIDZKEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-chloro-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-chloro-6-methylpyridine-3-carbonitrile
• Synonyms: 5-Acetyl-2-chloro-6-methylnicotinonitrile

Database IDs

• CAS Number: 121348-15-0
• MDL Number: MFCD01315263
• PubChem SID: 161003048
• PubChem CID: 1475375

CALCULATED PROPERTIES

• Acid pKa: 15.584129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1249092
• LogD (pH = 7.4): 1.1249092
• Log P: 1.1249092
• Molar Refractivity: 50.4831 cm^3
• Polarizability: 18.757679 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%