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

• ChemBase ID: 30247
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1(nc(cc1C)C)c1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11;;/h3-7H,12H2,1-2H3;2*1H
• InChIKey: BJVKACBNQKOGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506424
• PubChem SID: 160993554
• PubChem CID: 46736378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4122001
• LogD (pH = 7.4): 1.5588362
• Log P: 1.5610698
• Molar Refractivity: 58.8613 cm^3
• Polarizability: 22.084743 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl