6-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide

• ChemBase ID: 51783
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: C(=O)(c1cnc(cc1)Br)NCC(C)(C)C
• Canonical SMILES: Brc1ccc(cn1)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C11H15BrN2O/c1-11(2,3)7-14-10(15)8-4-5-9(12)13-6-8/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: HEAHOFMAKWSCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
• Synonyms: 6-Bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD16710278
• PubChem SID: 162056546
• PubChem CID: 51072027

CALCULATED PROPERTIES

• Acid pKa: 13.687028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.426467
• LogD (pH = 7.4): 2.4264681
• Log P: 2.4264684
• Molar Refractivity: 64.4835 cm^3
• Polarizability: 24.338093 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%