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

• ChemBase ID: 82361
• Molecular Formular: C4H7Br2N3
• Molecular Mass: 256.92648
• Monoisotopic Mass: 254.90067124
• SMILES: n1c(c(c([nH]1)N)Br)C.Br
• Canonical SMILES: Cc1n[nH]c(c1Br)N.Br
• InChI: InChI=1S/C4H6BrN3.BrH/c1-2-3(5)4(6)8-7-2;/h1H3,(H3,6,7,8);1H
• InChIKey: UGCOULAJNKWOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-pyrazol-5-amine hydrobromide; 4-bromo-5-methyl-1H-pyrazol-3-amine hydrobromide
• IUPAC Traditional name: 4-bromo-5-methyl-2H-pyrazol-3-amine hydrobromide; 4-bromo-5-methyl-1H-pyrazol-3-amine hydrobromide
• Synonyms: 4-Bromo-3-methyl-1H-pyrazol-5-amine hydrobromide; 5-Amino-4-bromo-3-methyl-1H-pyrazole hydrobromide; 4-bromo-3-methyl-1H-pyrazol-5-amine hydrobromide; 3-Amino-4-bromo-5-methyl-1H-pyrazole hydrobromide; 3-Amino-4-bromo-5-methylpyrazole hydrobromide; 5-Amino-4-bromo-3-methylpyrazole hydrobromide; 4-Bromo-5-methyl-1H-pyrazol-3-amine Hydrobromide; 5-Amino-4-bromo-3-methylpyrazole Hydrobromide; 5-Amino-4-bromo-3-methyl-1H-pyrazole hydrobromide; 5-氨基-4-溴-3-甲基-1H-吡唑. 氢溴酸盐

Database IDs

• CAS Number: 167683-86-5
• EC Number: 000-000-0
• MDL Number: MFCD00053023
• PubChem SID: 162069480
• PubChem CID: 2778427

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

• Apperance: Crystalline Solid
• Melting Point: 166-180 °C; 178-181°C; 180-184°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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

DETAILS

Sigma Aldrich - 732605

Packaging
250 mg in glass bottle