1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 66969
• Molecular Formular: C3H6ClN3
• Molecular Mass: 119.55284
• Monoisotopic Mass: 119.02502489
• SMILES: [nH]1ncc(c1)N.Cl
• Canonical SMILES: Nc1c[nH]nc1.Cl
• InChI: InChI=1S/C3H5N3.ClH/c4-3-1-5-6-2-3;/h1-2H,4H2,(H,5,6);1H
• InChIKey: KZDSLIPVDTVHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 4-aminopyrazole hydrochloride
• Synonyms: 4-Aminopyrazole hydrochloride; 1H-pyrazol-4-amine hydrochloride

Database IDs

• CAS Number: 4331-28-6
• PubChem SID: 162032705
• PubChem CID: 78034

CALCULATED PROPERTIES

• Acid pKa: 17.75341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5515532
• LogD (pH = 7.4): -0.55149686
• Log P: -0.55149615
• Molar Refractivity: 24.4458 cm^3
• Polarizability: 8.288798 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl