methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride

• ChemBase ID: 274377
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1(c[nH]nc1)CNC.Cl.Cl
• Canonical SMILES: CNCc1c[nH]nc1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-6-2-5-3-7-8-4-5;;/h3-4,6H,2H2,1H3,(H,7,8);2*1H
• InChIKey: UUTGTUOJRWYRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride
• Synonyms: methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD18838795
• PubChem SID: 164330287
• PubChem CID: 54593142

CALCULATED PROPERTIES

• Acid pKa: 14.22749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2445433
• LogD (pH = 7.4): -1.8484156
• Log P: -0.16422136
• Molar Refractivity: 32.9934 cm^3
• Polarizability: 12.339289 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%