4,5,6,7-tetrahydro-2H-indazol-7-ol

• ChemBase ID: 275186
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c12n[nH]cc1CCCC2O
• Canonical SMILES: OC1CCCc2c1n[nH]c2
• InChI: InChI=1S/C7H10N2O/c10-6-3-1-2-5-4-8-9-7(5)6/h4,6,10H,1-3H2,(H,8,9)
• InChIKey: VQMSYECVUXBUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839110
• PubChem SID: 164331096
• PubChem CID: 54593563

CALCULATED PROPERTIES

• Acid pKa: 13.649046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7325053
• LogD (pH = 7.4): 0.73253345
• Log P: 0.73253405
• Molar Refractivity: 38.296 cm^3
• Polarizability: 14.323519 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%