3-methyl-1H-indazol-5-ol

• ChemBase ID: 293658
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: Oc1cc2c([nH]nc2C)cc1
• Canonical SMILES: Oc1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H8N2O/c1-5-7-4-6(11)2-3-8(7)10-9-5/h2-4,11H,1H3,(H,9,10)
• InChIKey: KFJXASDLOGNCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indazol-5-ol
• IUPAC Traditional name: 3-methyl-1H-indazol-5-ol
• Synonyms: 3-Methyl-1H-indazol-5-ol

Database IDs

• CAS Number: 904086-08-4
• MDL Number: MFCD08705813
• PubChem SID: 180679189
• PubChem CID: 45480340

CALCULATED PROPERTIES

• Acid pKa: 9.44529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1237311
• LogD (pH = 7.4): 1.1202377
• Log P: 1.1241125
• Molar Refractivity: 42.6455 cm^3
• Polarizability: 17.010237 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%