2-(1H-pyrazol-3-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 71828
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: [nH]1nc(cc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1cc[nH]n1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H
• InChIKey: BUXCUOWXTOKEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: betazole dihydrochloride
• Synonyms: [2-(1H-Pyrazol-3-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 138-92-1
• PubChem SID: 162037192
• PubChem CID: 67412

CALCULATED PROPERTIES

• Acid pKa: 15.157824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2725081
• LogD (pH = 7.4): -2.3841794
• Log P: -0.27831712
• Molar Refractivity: 32.396 cm^3
• Polarizability: 12.26278 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT