N-tert-butyl-2-chloropyridine-4-carboxamide

• ChemBase ID: 290781
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: O=C(NC(C)(C)C)c1ccnc(Cl)c1
• Canonical SMILES: Clc1nccc(c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O/c1-10(2,3)13-9(14)7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,13,14)
• InChIKey: AJRNKJBMKLQFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-tert-butyl-2-chloropyridine-4-carboxamide
• Synonyms: N-(tert-Butyl)-2-chloroisonicotinamide; N-tert-Butyl-2-chloroisonicotinamide; N-tert-Butyl-2-chloropyridine-4-carboxamide

Database IDs

• CAS Number: 588694-28-4
• MDL Number: MFCD11128609
• PubChem SID: 180676312
• PubChem CID: 12026213

CALCULATED PROPERTIES

• Acid pKa: 14.038213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7080708
• LogD (pH = 7.4): 1.7080711
• Log P: 1.7080712
• Molar Refractivity: 57.5479 cm^3
• Polarizability: 21.583132 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
• TSCA Listed: 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%; 95+%