4-chloro-N,N-dimethylpyridine-2-carboxamide

• ChemBase ID: 249288
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(c1cc(ccn1)Cl)N(C)C
• Canonical SMILES: CN(C(=O)c1nccc(c1)Cl)C
• InChI: InChI=1S/C8H9ClN2O/c1-11(2)8(12)7-5-6(9)3-4-10-7/h3-5H,1-2H3
• InChIKey: UIYJJRGPGYNXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N,N-dimethylpyridine-2-carboxamide
• Synonyms: 4-chloro-N,N-dimethylpyridine-2-carboxamide

Database IDs

• CAS Number: 114780-06-2
• MDL Number: MFCD06655680
• PubChem SID: 164305198
• PubChem CID: 4962252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0434593
• LogD (pH = 7.4): 1.0434608
• Log P: 1.0434608
• Molar Refractivity: 47.2057 cm^3
• Polarizability: 17.869308 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%