3-methyl-1H-indazol-6-ol

• ChemBase ID: 66978
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1nc(c2ccc(cc12)O)C
• Canonical SMILES: Oc1ccc2c(c1)[nH]nc2C
• InChI: InChI=1S/C8H8N2O/c1-5-7-3-2-6(11)4-8(7)10-9-5/h2-4,11H,1H3,(H,9,10)
• InChIKey: WTNPPQUZRFSUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indazol-6-ol
• IUPAC Traditional name: 3-methyl-1H-indazol-6-ol
• Synonyms: 6-Hydroxy-3-methylindazole

Database IDs

• CAS Number: 201286-99-9
• MDL Number: MFCD08692367
• PubChem SID: 162032714
• PubChem CID: 22663213

CALCULATED PROPERTIES

• Acid pKa: 9.419138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1238339
• LogD (pH = 7.4): 1.1200001
• Log P: 1.1241125
• Molar Refractivity: 42.6455 cm^3
• Polarizability: 17.009838 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%