2-chloro-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 299520
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: CC(C)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-6(2)12-9(13)7-3-4-11-8(10)5-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: QZSSGGZMSWRLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N-isopropylisonicotinamide; 2-Chloro-N-isopropylpyridine-4-carboxamide; 2-chloro-N-isopropylisonicotinamide

Database IDs

• CAS Number: 439931-33-6
• MDL Number: MFCD02931394
• PubChem SID: 180685051
• PubChem CID: 12026212

CALCULATED PROPERTIES

• Acid pKa: 13.924437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.427494
• LogD (pH = 7.4): 1.4274944
• Log P: 1.4274945
• Molar Refractivity: 52.9097 cm^3
• Polarizability: 19.750957 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• 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%