N-(5-bromo-3-methylpyridin-2-yl)acetamide

• ChemBase ID: 142260
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: Cc1cc(cnc1NC(=O)C)Br
• Canonical SMILES: CC(=O)Nc1ncc(cc1C)Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-3-7(9)4-10-8(5)11-6(2)12/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: HBZDMVSJHVZHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-3-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-3-methylpyridin-2-yl)acetamide
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)acetylamide; 2-Acetylamino-5-bromo-3-methylpyridine; N-(5-溴-3-甲基-2-吡啶基)乙酰胺; 2-乙酰氨基-5-溴-3-甲基吡啶

Database IDs

• CAS Number: 142404-81-7
• MDL Number: MFCD01928227
• PubChem SID: 24883273; 162236490
• PubChem CID: 901948

CALCULATED PROPERTIES

• Acid pKa: 12.202961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8690147
• LogD (pH = 7.4): 1.8698975
• Log P: 1.8699152
• Molar Refractivity: 51.7416 cm^3
• Polarizability: 18.973572 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9BrN2O

DETAILS

Sigma Aldrich - 643505

Packaging
1 g in glass bottle