N-(2-chloro-4-formyl-6-iodopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 65587
• Molecular Formular: C11H12ClIN2O2
• Molecular Mass: 366.58265
• Monoisotopic Mass: 365.96320331
• SMILES: c1c(nc(c(c1C=O)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: O=Cc1cc(I)nc(c1NC(=O)C(C)(C)C)Cl
• InChI: InChI=1S/C11H12ClIN2O2/c1-11(2,3)10(17)15-8-6(5-16)4-7(13)14-9(8)12/h4-5H,1-3H3,(H,15,17)
• InChIKey: MMVSWMJPBMJMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-formyl-6-iodopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-4-formyl-6-iodopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-4-formyl-6-iodopyridin-3-yl)pivalamide; N-(2-Chloro-4-formyl-6-iodopyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD20487031
• PubChem SID: 162031326
• PubChem CID: 50986333

CALCULATED PROPERTIES

• Acid pKa: 10.959303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.941075
• LogD (pH = 7.4): 3.9409626
• Log P: 3.9410765
• Molar Refractivity: 77.9872 cm^3
• Polarizability: 29.107225 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): C11H12ClIN2O2

DETAILS

Sigma Aldrich - ADE000223

Other Notes
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