6-bromo-1H-indazol-4-ol

• ChemBase ID: 291857
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: Oc1c2cn[nH]c2cc(Br)c1
• Canonical SMILES: Brc1cc(O)c2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-6-5(3-9-10-6)7(11)2-4/h1-3,11H,(H,9,10)
• InChIKey: WJIKHAYEKFPYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazol-4-ol
• IUPAC Traditional name: 6-bromo-1H-indazol-4-ol
• Synonyms: 6-Bromo-1H-indazol-4-ol

Database IDs

• CAS Number: 885518-77-4
• MDL Number: MFCD07781339
• PubChem SID: 180677388
• PubChem CID: 24728086

CALCULATED PROPERTIES

• Acid pKa: 7.6604104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7584922
• LogD (pH = 7.4): 1.5732055
• Log P: 1.761495
• Molar Refractivity: 45.6768 cm^3
• Polarizability: 18.037638 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%