4-bromo-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 87023
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1c(c2ccccc2)c(c([nH]1)N)Br
• Canonical SMILES: Brc1c(N)[nH]nc1c1ccccc1
• InChI: InChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
• InChIKey: QTNVXMOPTHGCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-phenyl-1H-pyrazol-5-amine; 4-bromo-5-phenyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-5-phenyl-2H-pyrazol-3-amine; 4-bromo-5-phenyl-1H-pyrazol-3-amine
• Synonyms: 4-Bromo-3-phenyl-1H-pyrazol-5-amine; 5-Amino-4-bromo-3-phenyl-1H-pyrazole 95+%; 4-bromo-3-phenyl-1H-pyrazol-5-amine; 4-Bromo-5-phenyl-1H-pyrazol-3-amine; 3-Amino-4-bromo-5-phenyl-1H-pyrazole; 5-Amino-4-bromo-3-phenylpyrazole; 3-Amino-4-bromo-5-phenylpyrazole; 3-氨基-4-溴-5-苯基-1H-吡唑

Database IDs

• CAS Number: 2845-78-5
• EC Number: 000-000-0
• MDL Number: MFCD00082666; MFCD00067992
• PubChem SID: 162074139
• PubChem CID: 594319

CALCULATED PROPERTIES

• Acid pKa: 14.229268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3764317
• LogD (pH = 7.4): 2.3789089
• Log P: 2.3789406
• Molar Refractivity: 57.3958 cm^3
• Polarizability: 21.93059 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 111-117°C; 112-120°C; 115-117°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%