2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 269032
• Molecular Formular: C6H8Br2N2O
• Molecular Mass: 283.94852
• Monoisotopic Mass: 281.90033689
• SMILES: c1(cn(nc1)C)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1cnn(c1)C.Br
• InChI: InChI=1S/C6H7BrN2O.BrH/c1-9-4-5(3-8-9)6(10)2-7;/h3-4H,2H2,1H3;1H
• InChIKey: IZURTEFMHTXRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(1-methylpyrazol-4-yl)ethanone hydrobromide
• Synonyms: 2-bromo-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD21602404
• PubChem SID: 164324942
• PubChem CID: 51114349

CALCULATED PROPERTIES

• Acid pKa: 14.658576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68157315
• LogD (pH = 7.4): 0.6815922
• Log P: 0.68159246
• Molar Refractivity: 53.1009 cm^3
• Polarizability: 15.548888 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.237

Product Information

• Purity: 95%