4,5,6,7-tetrahydro-2H-indazol-3-amine hydrochloride

• ChemBase ID: 235285
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: c12c([nH]nc1CCCC2)N.Cl
• Canonical SMILES: Nc1[nH]nc2c1CCCC2.Cl
• InChI: InChI=1S/C7H11N3.ClH/c8-7-5-3-1-2-4-6(5)9-10-7;/h1-4H2,(H3,8,9,10);1H
• InChIKey: ARLDWNQEBFRDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-2H-indazol-3-amine hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-2H-indazol-3-amine hydrochloride
• Synonyms: 4,5,6,7-tetrahydro-2H-indazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD19687044
• PubChem SID: 164291195
• PubChem CID: 71755471

CALCULATED PROPERTIES

• Acid pKa: 15.726851
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8363275
• LogD (pH = 7.4): 0.8636059
• Log P: 0.86396503
• Molar Refractivity: 40.7575 cm^3
• Polarizability: 14.751799 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%