N-(4-chloropyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23740
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1cnc(cc1Cl)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1nccc(c1)Cl
• InChI: InChI=1S/C10H13ClN2O/c1-10(2,3)9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: HDLIWEMWMDOCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloropyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chloropyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Chloro-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(4-Chloropyridin-2-yl)pivalamide

Database IDs

• CAS Number: 188577-70-0
• MDL Number: MFCD03392972
• PubChem SID: 160987047
• PubChem CID: 10656204

CALCULATED PROPERTIES

• Acid pKa: 11.905487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9900556
• LogD (pH = 7.4): 2.9912934
• Log P: 2.9913223
• Molar Refractivity: 57.5848 cm^3
• Polarizability: 21.726368 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%