(5-methyl-1H-pyrazol-4-yl)methanamine dihydrobromide

• ChemBase ID: 55756
• Molecular Formular: C5H11Br2N3
• Molecular Mass: 272.96894
• Monoisotopic Mass: 270.93197137
• SMILES: [nH]1c(c(cn1)CN)C.Br.Br
• Canonical SMILES: NCc1cn[nH]c1C.Br.Br
• InChI: InChI=1S/C5H9N3.2BrH/c1-4-5(2-6)3-7-8-4;;/h3H,2,6H2,1H3,(H,7,8);2*1H
• InChIKey: PDVVOKDVCIJRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-pyrazol-4-yl)methanamine dihydrobromide
• IUPAC Traditional name: (3-methyl-2H-pyrazol-4-yl)methanamine dihydrobromide
• Synonyms: [(5-Methyl-1H-pyrazol-4-yl)methyl]amine dihydrobromide; (5-methyl-1H-pyrazol-4-yl)methanamine dihydrobromide

Database IDs

• MDL Number: MFCD11983203
• PubChem SID: 162060519
• PubChem CID: 51051860

CALCULATED PROPERTIES

• Acid pKa: 14.334147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3314927
• LogD (pH = 7.4): -2.1091979
• Log P: -0.39724043
• Molar Refractivity: 33.3685 cm^3
• Polarizability: 12.260717 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