1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-ol

• ChemBase ID: 279367
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c12c(n(nc1)C)CCCC2O
• Canonical SMILES: OC1CCCc2c1cnn2C
• InChI: InChI=1S/C8H12N2O/c1-10-7-3-2-4-8(11)6(7)5-9-10/h5,8,11H,2-4H2,1H3
• InChIKey: ZMTBCFICMIVLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-ol
• IUPAC Traditional name: 1-methyl-4,5,6,7-tetrahydroindazol-4-ol
• Synonyms: 1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-ol

Database IDs

• MDL Number: MFCD12183767
• PubChem SID: 164335277
• PubChem CID: 13836898

CALCULATED PROPERTIES

• Acid pKa: 14.175189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38647953
• LogD (pH = 7.4): 0.38664055
• Log P: 0.38664266
• Molar Refractivity: 53.9906 cm^3
• Polarizability: 16.077429 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.038

Product Information

• Purity: 95%