2-chloro-N-methylpyridine-3-carboxamide

• ChemBase ID: 49213
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(C(=O)NC)c(nccc1)Cl
• Canonical SMILES: CNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)5-3-2-4-10-6(5)8/h2-4H,1H3,(H,9,11)
• InChIKey: AVRKRDJKETWGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-methylpyridine-3-carboxamide
• Synonyms: 2-chloro-N-methylpyridine-3-carboxamide; 2-Chloro-N-methylnicotinamide; 2-Chloro-N-methylpyridine-3-carboxamide; 2-Chloro-N-methylnicotinamide

Database IDs

• CAS Number: 52943-20-1
• MDL Number: MFCD08691934
• PubChem SID: 162053976
• PubChem CID: 12286955

CALCULATED PROPERTIES

• Acid pKa: 12.506286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65411025
• LogD (pH = 7.4): 0.6541086
• Log P: 0.6541116
• Molar Refractivity: 43.7423 cm^3
• Polarizability: 16.10947 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.07

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%