2-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 237507
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: n1(ncc(c1)CCN)Cc1ccccc1.Cl.Cl
• Canonical SMILES: NCCc1cnn(c1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c13-7-6-12-8-14-15(10-12)9-11-4-2-1-3-5-11;;/h1-5,8,10H,6-7,9,13H2;2*1H
• InChIKey: GJIGROAPLITWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-benzylpyrazol-4-yl)ethanamine dihydrochloride
• Synonyms: 2-(1-benzyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369966
• PubChem SID: 164293417
• PubChem CID: 71755946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4613383
• LogD (pH = 7.4): -0.6474335
• Log P: 1.5400087
• Molar Refractivity: 72.8024 cm^3
• Polarizability: 23.63765 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%