N-(2-chloro-3-formylpyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase ID: 29714
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(C(C)(C)C)Nc1c(c(ncc1)Cl)C=O
• Canonical SMILES: O=Cc1c(ccnc1Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-11(2,3)10(16)14-8-4-5-13-9(12)7(8)6-15/h4-6H,1-3H3,(H,13,14,16)
• InChIKey: YALAVAYMNJCEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-3-formylpyridin-4-yl)pivalamide; N-(2-Chloro-3-formylpyridin-4-yl)pivalamide

Database IDs

• CAS Number: 338452-91-8
• MDL Number: MFCD09965905
• PubChem SID: 160993021
• PubChem CID: 26076337

CALCULATED PROPERTIES

• Acid pKa: 12.192932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9795308
• LogD (pH = 7.4): 2.9795375
• Log P: 2.9795444
• Molar Refractivity: 64.9166 cm^3
• Polarizability: 23.725645 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 - ADE000423

Other Notes
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