4-bromo-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 6787
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: c1(c(n(nc1)C)N)Br
• Canonical SMILES: Cn1ncc(c1N)Br
• InChI: InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3
• InChIKey: ODFDZOQJRPDQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-2-methylpyrazol-3-amine
• Synonyms: 4-Bromo-2-methyl-1H-pyrazol-3-amine; 5-Amino-4-bromo-1-methyl-1H-pyrazole; 3-Amino-4-bromo-2-methylpyrazole; 4-bromo-1-methyl-1H-pyrazol-5-amine; 4-Bromo-1-methyl-1H-pyrazol-5-amine; 4-Bromo-2-methyl-2H-pyrazol-3-amine; 5-Amino-4-bromo-1-methyl-1H-pyrazole; 5-氨基-4-溴-1-甲基-1H-吡唑

Database IDs

• CAS Number: 105675-85-2
• EC Number: 000-000-0
• MDL Number: MFCD00068157
• Beilstein Number: 7579192
• PubChem SID: 160970094
• PubChem CID: 600351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4295036
• LogD (pH = 7.4): 0.4302145
• Log P: 0.43022355
• Molar Refractivity: 46.5379 cm^3
• Polarizability: 13.052868 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 103-104°C; 93-96°C; 96-101°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; 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%; 98%; 99%

REFERENCES

• Perry, B., et al.: Bioorg. Med. Chem. Lett., 18, 5299 (2008)