4,5,6,7-tetrahydro-1H-indazol-5-amine hydrochloride

• ChemBase ID: 274727
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: c12c([nH]nc1)CCC(C2)N.Cl
• Canonical SMILES: NC1CCc2c(C1)cn[nH]2.Cl
• InChI: InChI=1S/C7H11N3.ClH/c8-6-1-2-7-5(3-6)4-9-10-7;/h4,6H,1-3,8H2,(H,9,10);1H
• InChIKey: SMQZJERKLBLABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazol-5-amine hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazol-5-amine hydrochloride
• Synonyms: 4,5,6,7-tetrahydro-1H-indazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD18838963
• PubChem SID: 164330637
• PubChem CID: 54593341

CALCULATED PROPERTIES

• Acid pKa: 15.409052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0152707
• LogD (pH = 7.4): -2.3956602
• Log P: 1.77354E-4
• Molar Refractivity: 40.5861 cm^3
• Polarizability: 15.139523 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%