N-(5-bromo-6-methylpyridin-2-yl)acetamide

• ChemBase ID: 75572
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: n1c(ccc(c1C)Br)NC(=O)C
• Canonical SMILES: Cc1nc(NC(=O)C)ccc1Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-7(9)3-4-8(10-5)11-6(2)12/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: LDBWQGWJCPCZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-6-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-6-methylpyridin-2-yl)acetamide
• Synonyms: 2-Acetamido-5-bromo-6-picoline; 2-(Acetylamino)-5-bromo-6-methylpyridine; 2-Acetamido-5-bromo-6-methylpyridine 98%; N-(5-Bromo-6-methyl-2-pyridinyl)acetylamide; 2-Acetylamino-5-bromo-6-methylpyridine; 2-ACETAMIDO-5-BROMO-6-PICOLINE; N-(5-溴-6-甲基-2-吡啶基)乙酰胺; 2-乙酰氨基-5-溴-6-甲基吡啶

Database IDs

• CAS Number: 142404-84-0
• MDL Number: MFCD03909755
• PubChem SID: 162040490; 24883270
• PubChem CID: 954589

CALCULATED PROPERTIES

• Acid pKa: 12.159195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4856524
• LogD (pH = 7.4): 1.487829
• Log P: 1.4878641
• Molar Refractivity: 51.2919 cm^3
• Polarizability: 18.974363 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9BrN2O

DETAILS

Sigma Aldrich - 643475

Packaging
1 g in glass bottle