N-(6-chloro-3-formylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 288116
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: CC(C)(C)C(=O)Nc1nc(Cl)ccc1C=O
• Canonical SMILES: O=Cc1ccc(nc1NC(=O)C(C)(C)C)Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-11(2,3)10(16)14-9-7(6-15)4-5-8(12)13-9/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: QTIICTFBNRXNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(6-chloro-3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(6-Chloro-3-formylpyridin-2-yl)pivalamide

Database IDs

• CAS Number: 127446-34-8
• MDL Number: MFCD11846452
• PubChem SID: 180673647
• PubChem CID: 14708120

CALCULATED PROPERTIES

• Acid pKa: 11.478403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5740013
• LogD (pH = 7.4): 3.5739675
• Log P: 3.574002
• Molar Refractivity: 65.2301 cm^3
• Polarizability: 23.718548 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%