3,5-dibromo-1H-indazole

• ChemBase ID: 66948
• Molecular Formular: C7H4Br2N2
• Molecular Mass: 275.92806
• Monoisotopic Mass: 273.87412214
• SMILES: [nH]1nc(c2cc(ccc12)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C7H4Br2N2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
• InChIKey: YPNFVZZHYXRCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1H-indazole
• IUPAC Traditional name: 3,5-dibromo-1H-indazole
• Synonyms: 3,5-Dibromo-1H-indazole

Database IDs

• CAS Number: 40598-76-3
• MDL Number: MFCD00159919
• PubChem SID: 162032684
• PubChem CID: 13706101

CALCULATED PROPERTIES

• Acid pKa: 12.878806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0393343
• LogD (pH = 7.4): 3.0393336
• Log P: 3.039335
• Molar Refractivity: 52.1609 cm^3
• Polarizability: 20.434822 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%