6-bromo-1H-indazol-3-ol

• ChemBase ID: 68987
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: [nH]1nc(c2ccc(cc12)Br)O
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2O
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)9-10-7(5)11/h1-3H,(H2,9,10,11)
• InChIKey: JUWHHOSUZDEEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazol-3-ol
• IUPAC Traditional name: 6-bromo-1H-indazol-3-ol
• Synonyms: 6-Bromo-1H-indazol-3-ol

Database IDs

• CAS Number: 885521-92-6
• MDL Number: MFCD07781600
• PubChem SID: 162034717
• PubChem CID: 24728213

CALCULATED PROPERTIES

• Acid pKa: 7.948236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.354437
• LogD (pH = 7.4): 2.2502315
• Log P: 2.3559525
• Molar Refractivity: 45.9903 cm^3
• Polarizability: 18.040964 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+%; 97%