N-(2,5-dibromopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 32528
• Molecular Formular: C10H12Br2N2O
• Molecular Mass: 336.02308
• Monoisotopic Mass: 333.93163701
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)Br
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(Br)cnc1Br
• InChI: InChI=1S/C10H12Br2N2O/c1-10(2,3)9(15)14-7-4-6(11)5-13-8(7)12/h4-5H,1-3H3,(H,14,15)
• InChIKey: YAZQPRDSHZOORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dibromopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2,5-dibromopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2,5-Dibromopyridin-3-yl)pivalamide; N-(2,5-Dibromopyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1138444-05-9
• MDL Number: MFCD11857674
• PubChem SID: 160995835
• PubChem CID: 46736770

CALCULATED PROPERTIES

• Acid pKa: 11.612479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.535847
• LogD (pH = 7.4): 3.5358222
• Log P: 3.5358474
• Molar Refractivity: 68.5543 cm^3
• Polarizability: 25.750254 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): C10H12Br2N2O

DETAILS

Sigma Aldrich - ADE000537

Other Notes
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