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

• ChemBase ID: 71275
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: c1(cnc(c(c1)C)N(C(=O)C(C)(C)C)C)Br
• Canonical SMILES: Brc1cnc(c(c1)C)N(C(=O)C(C)(C)C)C
• InChI: InChI=1S/C12H17BrN2O/c1-8-6-9(13)7-14-10(8)15(5)11(16)12(2,3)4/h6-7H,1-5H3
• InChIKey: MKBZSCNCWLNWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-3-methylpyridin-2-yl)-N,2,2-trimethylpropanamide
• IUPAC Traditional name: N-(5-bromo-3-methylpyridin-2-yl)-N,2,2-trimethylpropanamide
• Synonyms: 5-Bromo-3-methyl-2-(methyl-pivaloylamino)pyridine; N-(5-Bromo-3-methyl-2-pyridyl)-N-methylpivalamide; 5-Bromo-3-methyl-2-(N,2,2,2-tetramethylacetamido)pyridine; 5-溴-3-甲基-2-(N,2,2,2-四甲基乙酰氨基)吡啶

Database IDs

• CAS Number: 245765-92-8
• MDL Number: MFCD09037448
• PubChem SID: 162036865
• PubChem CID: 18329348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5334868
• LogD (pH = 7.4): 3.5335174
• Log P: 3.5335178
• Molar Refractivity: 68.5599 cm^3
• Polarizability: 26.22975 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• 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%