5-phenyl-4,5,6,7-tetrahydro-2H-indazol-3-ol

• ChemBase ID: 276820
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c12c([nH]nc1CCC(C2)c1ccccc1)O
• Canonical SMILES: Oc1[nH]nc2c1CC(CC2)c1ccccc1
• InChI: InChI=1S/C13H14N2O/c16-13-11-8-10(6-7-12(11)14-15-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15,16)
• InChIKey: YICCKRIEQALKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686254
• PubChem SID: 164332730
• PubChem CID: 54594362

CALCULATED PROPERTIES

• Acid pKa: 6.0013227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6926854
• LogD (pH = 7.4): 1.5678232
• Log P: 2.8101487
• Molar Refractivity: 62.6816 cm^3
• Polarizability: 23.736462 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.995

Product Information

• Purity: 95%