4,5,6,7-tetrahydro-1H-indazole hydrochloride

• ChemBase ID: 293295
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: Cl.c12c([nH]nc1)CCCC2
• Canonical SMILES: C1CCc2c(C1)[nH]nc2.Cl
• InChI: InChI=1S/C7H10N2.ClH/c1-2-4-7-6(3-1)5-8-9-7;/h5H,1-4H2,(H,8,9);1H
• InChIKey: MRWXPAPXTKTTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18161-11-0
• MDL Number: MFCD13195636
• PubChem SID: 180678826
• PubChem CID: 53216209

CALCULATED PROPERTIES

• Acid pKa: 15.589796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4933958
• LogD (pH = 7.4): 1.4937729
• Log P: 1.4937776
• Molar Refractivity: 37.2591 cm^3
• Polarizability: 13.612754 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%