N-(5-bromo-4-methylpyridin-2-yl)acetamide

• ChemBase ID: 142261
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: Cc1cc(ncc1Br)NC(=O)C
• Canonical SMILES: Cc1cc(NC(=O)C)ncc1Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-3-8(11-6(2)12)10-4-7(5)9/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: WVJCOPBDWMWUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-4-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-4-methylpyridin-2-yl)acetamide
• Synonyms: 2-Acetylamino-5-bromo-4-methylpyridine; 2-ACETAMIDO-5-BROMO-4-PICOLINE; 2-乙酰氨基-5-溴-4-甲基吡啶

Database IDs

• CAS Number: 142404-82-8
• MDL Number: MFCD06798092
• PubChem SID: 162236491; 24883272
• PubChem CID: 15179563

CALCULATED PROPERTIES

• Acid pKa: 12.152035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8675305
• LogD (pH = 7.4): 1.8698778
• Log P: 1.8699152
• Molar Refractivity: 51.7416 cm^3
• Polarizability: 18.972725 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.)

Safety Information

• 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 - 643491

Packaging
1 g in glass bottle