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

• ChemBase ID: 242976
• Molecular Formular: C4H7BrClN3
• Molecular Mass: 212.47548
• Monoisotopic Mass: 210.95118692
• SMILES: c1(n(nc(c1)N)C)Br.Cl
• Canonical SMILES: Nc1nn(c(c1)Br)C.Cl
• InChI: InChI=1S/C4H6BrN3.ClH/c1-8-3(5)2-4(6)7-8;/h2H,1H3,(H2,6,7);1H
• InChIKey: UIBZZPWONJYHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 5-bromo-1-methylpyrazol-3-amine hydrochloride
• Synonyms: 5-bromo-1-methyl-1H-pyrazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD22578563
• PubChem SID: 164298886
• PubChem CID: 71757134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63324636
• LogD (pH = 7.4): 0.635714
• Log P: 0.6357456
• Molar Refractivity: 47.3801 cm^3
• Polarizability: 13.079422 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%