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

• ChemBase ID: 32554
• Molecular Formular: C10H12ClIN2O
• Molecular Mass: 338.57255
• Monoisotopic Mass: 337.96828869
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(nc1Cl)I
• InChI: InChI=1S/C10H12ClIN2O/c1-10(2,3)9(15)13-6-4-5-7(12)14-8(6)11/h4-5H,1-3H3,(H,13,15)
• InChIKey: QXSGQKGYTRBNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138444-26-4
• MDL Number: MFCD11857699
• PubChem SID: 160995861
• PubChem CID: 46736792

CALCULATED PROPERTIES

• Acid pKa: 11.611459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5785737
• LogD (pH = 7.4): 3.5785487
• Log P: 3.5785742
• Molar Refractivity: 71.4032 cm^3
• Polarizability: 27.13402 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

• Empirical Formula (Hill Notation): C10H12ClIN2O

DETAILS

Sigma Aldrich - ADE000558

Other Notes
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Legal Information
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