1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

• ChemBase ID: 55418
• Molecular Formular: C17H24ClN3
• Molecular Mass: 305.84556
• Monoisotopic Mass: 305.16587546
• SMILES: C1CCc2c(C1N)cnn2c1ccc(cc1)C(C)(C)C.Cl
• Canonical SMILES: NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H23N3.ClH/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19-20;/h7-11,15H,4-6,18H2,1-3H3;1H
• InChIKey: SSVAYYOBEDCBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-amine hydrochloride
• Synonyms: 1-(4-tert-Butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD15146554
• PubChem SID: 162060181
• PubChem CID: 50998496

CALCULATED PROPERTIES

• Log P: 3.4827757
• Molar Refractivity: 83.7723 cm^3
• Polarizability: 32.82417 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5135335
• LogD (pH = 7.4): 1.5782372

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false