2-bromo-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 273097
• Molecular Formular: C7H10Br2N2O
• Molecular Mass: 297.9751
• Monoisotopic Mass: 295.91598695
• SMILES: c1(c(nn(c1)C)C)C(=O)CBr.Br
• Canonical SMILES: Cc1nn(cc1C(=O)CBr)C.Br
• InChI: InChI=1S/C7H9BrN2O.BrH/c1-5-6(7(11)3-8)4-10(2)9-5;/h4H,3H2,1-2H3;1H
• InChIKey: MORURTNWJHRRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone hydrobromide
• Synonyms: 2-bromo-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD18483263
• PubChem SID: 164329007
• PubChem CID: 54592745

CALCULATED PROPERTIES

• Acid pKa: 14.601875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8127668
• LogD (pH = 7.4): 0.81296015
• Log P: 0.81296265
• Molar Refractivity: 57.6924 cm^3
• Polarizability: 17.270338 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%