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

• ChemBase ID: 239626
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1(nccc1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)n1cccn1.Cl
• InChI: InChI=1S/C9H9N3.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11-12;/h1-7H,10H2;1H
• InChIKey: COQNHFGHPQKJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)aniline hydrochloride
• Synonyms: 4-(1H-pyrazol-1-yl)aniline hydrochloride; 4-PYRAZOL-1-YL-PHENYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 913848-94-9
• MDL Number: MFCD06738875
• PubChem SID: 164295536
• PubChem CID: 53408027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1181222
• LogD (pH = 7.4): 1.2285299
• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.556684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%; 98%