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

• ChemBase ID: 6796
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: c1(c(n[nH]c1)N)Br
• Canonical SMILES: Brc1c[nH]nc1N
• InChI: InChI=1S/C3H4BrN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)
• InChIKey: OELYMZVJDKSMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazol-3-amine; 4-bromo-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-1H-pyrazol-3-amine; 4-bromo-2H-pyrazol-3-amine
• Synonyms: 4-bromo-1H-pyrazol-3-amine; 3-Amino-4-bromopyrazole; 3-Amino-4-bromo-1H-pyrazole; 4-Bromo-1H-pyrazol-3-amine; 3-Amino-4-bromo-pyrazole; 4-Bromo-3-aminopyrazole; 4-Bromo-1H-pyrazol-5-amine; 5-Amino-4-bromo-1H-pyrazole; 3-氨基-4-溴-1H-吡唑

Database IDs

• CAS Number: 16461-94-2
• EC Number: 000-000-0
• MDL Number: MFCD00053070; MFCD00082728
• Beilstein Number: 1617109
• PubChem SID: 160970103
• PubChem CID: 140079

CALCULATED PROPERTIES

• Acid pKa: 15.123145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8093281
• LogD (pH = 7.4): 0.8116839
• Log P: 0.811714
• Molar Refractivity: 32.3821 cm^3
• Polarizability: 11.340913 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Grey Crystalline Solid
• Melting Point: 133-135°C; 133-135°C; 134-137°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%

REFERENCES

• Cuny, G., et al.: Bioorg. Med. Chem. Lett., 18, 4388 (2008)
• Frey, R., et al.: J. Med. Chem., 51, 3777 (2008)