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

• ChemBase ID: 296436
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: Cc1cc(cnc1NC(=O)C(C)(C)C)Br
• Canonical SMILES: Brc1cnc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15BrN2O/c1-7-5-8(12)6-13-9(7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: DJAJPKVIGCOGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Bromo-3-methyl-2-pyridyl)pivalamide; 5-Bromo-3-methyl-2-(2,2,2-trimethylacetamido)pyridine; 5-溴-3-甲基-2-(2,2,2-三甲基乙酰氨基)吡啶

Database IDs

• CAS Number: 446299-84-9
• MDL Number: MFCD09037447
• PubChem SID: 180681967
• PubChem CID: 42553022

CALCULATED PROPERTIES

• Acid pKa: 12.033352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6685822
• LogD (pH = 7.4): 3.6694312
• Log P: 3.6694517
• Molar Refractivity: 65.444 cm^3
• Polarizability: 24.410341 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%