1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 283050
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: n1(nc(cc1C)C)c1ccc(cc1)C(N)C.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(N)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-9-8-10(2)16(15-9)13-6-4-12(5-7-13)11(3)14;;/h4-8,11H,14H2,1-3H3;2*1H
• InChIKey: RZCKILNBMOYCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine dihydrochloride
• Synonyms: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD20441727
• PubChem SID: 180668581
• PubChem CID: 54595597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.07874
• LogD (pH = 7.4): -0.37225062
• Log P: 1.9323393
• Molar Refractivity: 67.0531 cm^3
• Polarizability: 26.180094 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%