5-bromo-1H-indazol-3-ol

• ChemBase ID: 69104
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: [nH]1nc(c2cc(ccc12)Br)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)n[nH]2
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)
• InChIKey: LHZCARQYJVMUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indazol-3-ol
• IUPAC Traditional name: 5-bromo-1H-indazol-3-ol
• Synonyms: 5-Bromo-1H-indazol-3-ol

Database IDs

• CAS Number: 7364-27-4
• MDL Number: MFCD07781638
• PubChem SID: 162034833
• PubChem CID: 21609265

CALCULATED PROPERTIES

• Acid pKa: 7.899868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3542597
• LogD (pH = 7.4): 2.2394059
• Log P: 2.3559525
• Molar Refractivity: 45.9903 cm^3
• Polarizability: 18.040728 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+%