4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride

• ChemBase ID: 122815
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: n1(nc(cc1C)C)Cc1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Cn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H
• InChIKey: ACMFNEADGQXGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline dihydrochloride
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride; 4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD03419457
• PubChem SID: 162217168
• PubChem CID: 45123702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.581266
• LogD (pH = 7.4): 1.6269712
• Log P: 1.6275846
• Molar Refractivity: 74.0156 cm^3
• Polarizability: 23.158861 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%
• Salt Data: 2 HCl