2-chloro-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 28287
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(C(=O)N(C)C)c(nccc1)Cl
• Canonical SMILES: CN(C(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C8H9ClN2O/c1-11(2)8(12)6-4-3-5-10-7(6)9/h3-5H,1-2H3
• InChIKey: QNZRJGJNLOMEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N,N-dimethylnicotinamide

Database IDs

• CAS Number: 52943-21-2
• MDL Number: MFCD08593346
• PubChem SID: 160991594
• PubChem CID: 10965214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8777864
• LogD (pH = 7.4): 0.87778765
• Log P: 0.87778765
• Molar Refractivity: 48.639 cm^3
• Polarizability: 17.9361 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.227

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%