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

• ChemBase ID: 143280
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: Cc1c(c([nH]n1)N)Br
• Canonical SMILES: Cc1n[nH]c(c1Br)N
• InChI: InChI=1S/C4H6BrN3/c1-2-3(5)4(6)8-7-2/h1H3,(H3,6,7,8)
• InChIKey: WZMBDMWFVPKYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-5-methyl-2H-pyrazol-3-amine
• Synonyms: 5-Amino-4-bromo-3-methyl-1H-pyrazole; 4-BROMO-3-METHYL-1H-PYRAZOL-5-AMINE; 5-氨基-4-溴-3-甲基-1H-吡唑

Database IDs

• CAS Number: 1780-72-9; 167683-86-5
• MDL Number: MFCD02694956
• PubChem SID: 162237501
• PubChem CID: 1241299

CALCULATED PROPERTIES

• Acid pKa: 13.737061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42799205
• LogD (pH = 7.4): 0.43779108
• Log P: 0.43791765
• Molar Refractivity: 35.9134 cm^3
• Polarizability: 13.054054 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-122 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H6BrN3

DETAILS

Sigma Aldrich - 717894

Packaging
1 g in glass bottle