N-(2-bromo-5-hydroxypyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 33002
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(O)cnc1Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)9(15)13-7-4-6(14)5-12-8(7)11/h4-5,14H,1-3H3,(H,13,15)
• InChIKey: BSINMXALNIHGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-bromo-5-hydroxypyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Bromo-5-hydroxypyridin-3-yl)pivalamide; N-(2-Bromo-5-hydroxypyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1142192-30-0
• MDL Number: MFCD12026752
• PubChem SID: 160996309
• PubChem CID: 46736870

CALCULATED PROPERTIES

• Acid pKa: 7.967716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4620724
• LogD (pH = 7.4): 2.3618357
• Log P: 2.4635296
• Molar Refractivity: 62.9124 cm^3
• Polarizability: 23.400066 Å^3
• Polar Surface Area: 62.22 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): C10H13BrN2O2

DETAILS

Sigma Aldrich - ADE000614

Other Notes
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Legal Information
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