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

• ChemBase ID: 91791
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1c(c(cn1C)Br)N
• Canonical SMILES: Cn1cc(c(n1)N)Br
• InChI: InChI=1S/C4H6BrN3/c1-8-2-3(5)4(6)7-8/h2H,1H3,(H2,6,7)
• InChIKey: WYPUMGAZSVZUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-methylpyrazol-3-amine
• Synonyms: 4-Bromo-1-methyl-1H-pyrazol-3-amine; 3-Amino-4-bromo-1-methyl-1H-pyrazole 98%; 4-bromo-1-methyl-1H-pyrazol-3-amine; 4-Bromo-5-methyl-1H-pyrazol-3-amine; 3-Amino-4-bromo-1-methyl-1H-pyrazole; 3-氨基-4-溴-1-甲基吡唑

Database IDs

• CAS Number: 146941-72-2
• MDL Number: MFCD00663065
• PubChem SID: 162078490
• PubChem CID: 2735283

CALCULATED PROPERTIES

• Acid pKa: 19.042746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9337258
• LogD (pH = 7.4): 0.9353691
• Log P: 0.93539006
• Molar Refractivity: 47.5981 cm^3
• Polarizability: 13.04723 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 96-98°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 97+%