3-(2-bromophenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 258220
• Molecular Formular: C9H9BrClN3
• Molecular Mass: 274.54486
• Monoisotopic Mass: 272.96683698
• SMILES: c1(cc([nH]n1)N)c1c(Br)cccc1.Cl
• Canonical SMILES: Brc1ccccc1c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C9H8BrN3.ClH/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8;/h1-5H,(H3,11,12,13);1H
• InChIKey: IQMUANNWXBSNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(2-bromophenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 3-(2-bromophenyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD06653205
• PubChem SID: 164314130
• PubChem CID: 16495460

CALCULATED PROPERTIES

• Acid pKa: 14.142614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3364978
• LogD (pH = 7.4): 2.3395836
• Log P: 2.3396232
• Molar Refractivity: 56.0861 cm^3
• Polarizability: 21.929394 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%