1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-amine dihydrochloride

• ChemBase ID: 260083
• Molecular Formular: C11H21Cl2N3
• Molecular Mass: 266.21054
• Monoisotopic Mass: 265.11125305
• SMILES: n1(c2c(cn1)C(N)CCC2)C(C)(C)C.Cl.Cl
• Canonical SMILES: NC1CCCc2c1cnn2C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C11H19N3.2ClH/c1-11(2,3)14-10-6-4-5-9(12)8(10)7-13-14;;/h7,9H,4-6,12H2,1-3H3;2*1H
• InChIKey: KFMFLEHVESYGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-amine dihydrochloride
• IUPAC Traditional name: 1-tert-butyl-4,5,6,7-tetrahydroindazol-4-amine dihydrochloride
• Synonyms: 1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197114
• PubChem SID: 164315993
• PubChem CID: 45791491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6398343
• LogD (pH = 7.4): -0.60042584
• Log P: 1.3337206
• Molar Refractivity: 69.4537 cm^3
• Polarizability: 22.503479 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%