2-chloro-N-ethylpyridine-3-carboxamide

• ChemBase ID: 28251
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(C(=O)NCC)c(nccc1)Cl
• Canonical SMILES: CCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C8H9ClN2O/c1-2-10-8(12)6-4-3-5-11-7(6)9/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: LAGOHZCKMJZGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-ethylpyridine-3-carboxamide
• Synonyms: 2-chloro-N-ethylpyridine-3-carboxamide; 2-Chloro-N-ethylnicotinamide; 2-Chloro-N-ethylpyridine-3-carboxamide; 2-Chloro-N-ethylnicotinamide

Database IDs

• CAS Number: 52943-22-3
• MDL Number: MFCD01358076
• PubChem SID: 160991558
• PubChem CID: 9182570

CALCULATED PROPERTIES

• Acid pKa: 12.628409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0109183
• LogD (pH = 7.4): 1.0109173
• Log P: 1.0109196
• Molar Refractivity: 48.4909 cm^3
• Polarizability: 17.936174 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.599

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%