6-bromo-1H-indazol-5-ol

• ChemBase ID: 796048
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1n[nH]c2cc(c(cc12)O)Br
• Canonical SMILES: Brc1cc2[nH]ncc2cc1O
• InChI: InChI=1S/C7H5BrN2O/c8-5-2-6-4(1-7(5)11)3-9-10-6/h1-3,11H,(H,9,10)
• InChIKey: ZKVBYEQUNGMVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazol-5-ol
• IUPAC Traditional name: 6-bromo-1H-indazol-5-ol
• Synonyms: 1H-Indazol-5-ol, 6-bromo- 6-bromo-1H-indazol-5-ol

Database IDs

• CAS Number: 1206800-18-1

CALCULATED PROPERTIES

• Acid pKa: 7.5916452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7579786
• LogD (pH = 7.4): 1.5478289
• Log P: 1.761495
• Molar Refractivity: 45.6768 cm^3
• Polarizability: 18.042171 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%