4-bromo-1H-pyrazole-5-carboxylic acid hydrobromide

• ChemBase ID: 272121
• Molecular Formular: C4H4Br2N2O2
• Molecular Mass: 271.89476
• Monoisotopic Mass: 269.86395138
• SMILES: c1(c(cn[nH]1)Br)C(=O)O.Br
• Canonical SMILES: OC(=O)c1c(Br)cn[nH]1.Br
• InChI: InChI=1S/C4H3BrN2O2.BrH/c5-2-1-6-7-3(2)4(8)9;/h1H,(H,6,7)(H,8,9);1H
• InChIKey: ZQBLFQMAYUHIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carboxylic acid hydrobromide
• Synonyms: 4-bromo-1H-pyrazole-5-carboxylic acid hydrobromide

Database IDs

• MDL Number: MFCD18089504
• PubChem SID: 164328031
• PubChem CID: 50987361

CALCULATED PROPERTIES

• Acid pKa: 3.394968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4696544
• LogD (pH = 7.4): -2.7773354
• Log P: 0.6237665
• Molar Refractivity: 34.5019 cm^3
• Polarizability: 12.75004 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%