N-(2-bromopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 50534
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: c1cnc(c(c1)NC(=O)C(C)(C)C)Br
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccnc1Br
• InChI: InChI=1S/C10H13BrN2O/c1-10(2,3)9(14)13-7-5-4-6-12-8(7)11/h4-6H,1-3H3,(H,13,14)
• InChIKey: OJKTYVHGJIIHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-bromopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Bromopyridin-3-yl)pivalamide; N-(2-Bromopyridin-3-yl)pivalamide

Database IDs

• CAS Number: 835882-02-5
• MDL Number: MFCD07367912
• PubChem SID: 162055297
• PubChem CID: 29921646

CALCULATED PROPERTIES

• Acid pKa: 11.722178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7670863
• LogD (pH = 7.4): 2.767075
• Log P: 2.7670949
• Molar Refractivity: 60.9315 cm^3
• Polarizability: 22.715206 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): C10H13BrN2O

DETAILS

Sigma Aldrich - ADE000719

Other Notes
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Legal Information
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