(3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide

• ChemBase ID: 30630
• Molecular Formular: C6H13Br2N3
• Molecular Mass: 286.99552
• Monoisotopic Mass: 284.94762143
• SMILES: c1(c([nH]nc1C)C)CN.Br.Br
• Canonical SMILES: NCc1c(C)n[nH]c1C.Br.Br
• InChI: InChI=1S/C6H11N3.2BrH/c1-4-6(3-7)5(2)9-8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
• InChIKey: IWOSWIYVRCKHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide; C-(3,5-Dimethyl-1H-pyrazol-4-yl)-methylamine dihydrobromide

Database IDs

• MDL Number: MFCD09789512
• PubChem SID: 160993937
• PubChem CID: 16415301

CALCULATED PROPERTIES

• Acid pKa: 15.051657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.197184
• LogD (pH = 7.4): -1.9623891
• Log P: -0.26587027
• Molar Refractivity: 37.96 cm^3
• Polarizability: 14.021697 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HBr