4-(1H-pyrazol-3-yl)aniline hydrochloride

• ChemBase ID: 255129
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1c(cc[nH]1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cc[nH]n1.Cl
• InChI: InChI=1S/C9H9N3.ClH/c10-8-3-1-7(2-4-8)9-5-6-11-12-9;/h1-6H,10H2,(H,11,12);1H
• InChIKey: JIWSGLHTEIQOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)aniline hydrochloride
• Synonyms: 4-(1H-pyrazol-3-yl)aniline hydrochloride

Database IDs

• CAS Number: 89260-45-7
• MDL Number: MFCD09971444
• PubChem SID: 164311039
• PubChem CID: 43423300

CALCULATED PROPERTIES

• Acid pKa: 14.945029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4769517
• LogD (pH = 7.4): 1.481521
• Log P: 1.4815795
• Molar Refractivity: 49.21 cm^3
• Polarizability: 19.263641 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%