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

• ChemBase ID: 32961
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C=O
• Canonical SMILES: O=Cc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-11(2,3)10(16)14-8-5-4-7(6-15)13-9(8)12/h4-6H,1-3H3,(H,14,16)
• InChIKey: LZRCTDNVNSXRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142191-76-1
• MDL Number: MFCD11857708
• PubChem SID: 160996268
• PubChem CID: 46736832

CALCULATED PROPERTIES

• Acid pKa: 11.499825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.004087
• LogD (pH = 7.4): 3.0040548
• Log P: 3.0040874
• Molar Refractivity: 64.5314 cm^3
• Polarizability: 23.729078 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H13ClN2O2

DETAILS

Sigma Aldrich - ADE000569

Other Notes
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