3-(1H-pyrazol-1-yl)aniline dihydrochloride

• ChemBase ID: 15681
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1c(cc(cc1)n1nccc1)N.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)n1cccn1.Cl.Cl
• InChI: InChI=1S/C9H9N3.2ClH/c10-8-3-1-4-9(7-8)12-6-2-5-11-12;;/h1-7H,10H2;2*1H
• InChIKey: XYZDLDUZQMWORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-(pyrazol-1-yl)aniline dihydrochloride
• Synonyms: [3-(1H-Pyrazol-1-yl)phenyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801244
• PubChem SID: 160978988
• PubChem CID: 45075002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.193671
• LogD (pH = 7.4): 1.2296596
• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.562077 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