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

• ChemBase ID: 23742
• Molecular Formular: C10H12ClIN2O
• Molecular Mass: 338.57255
• Monoisotopic Mass: 337.96828869
• SMILES: c1cnc(c(c1Cl)I)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1nccc(c1I)Cl
• InChI: InChI=1S/C10H12ClIN2O/c1-10(2,3)9(15)14-8-7(12)6(11)4-5-13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: IOIUSHNLFZWBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chloro-3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Chloro-3-iodo-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(4-Chloro-3-iodo-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(4-Chloro-3-iodopyridin-2-yl)pivalamide

Database IDs

• CAS Number: 898561-61-0
• MDL Number: MFCD08235131
• PubChem SID: 160987049
• PubChem CID: 24229176

CALCULATED PROPERTIES

• Acid pKa: 11.513288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9202058
• LogD (pH = 7.4): 3.9202342
• Log P: 3.9202669
• Molar Refractivity: 70.9473 cm^3
• Polarizability: 27.018316 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H12ClIN2O

DETAILS

Sigma Aldrich - ADE000365

Other Notes
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