6-bromo-1H-indazole-3-carbaldehyde

• ChemBase ID: 293516
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: O=Cc1n[nH]c2c1ccc(Br)c2
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-11-8(6)4-12/h1-4H,(H,10,11)
• InChIKey: RQQKGUPOPZJRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-1H-indazole-3-carbaldehyde
• Synonyms: 6-Bromo-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 885271-72-7
• PubChem SID: 180679047
• PubChem CID: 24727999

CALCULATED PROPERTIES

• Acid pKa: 10.00502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4520922
• LogD (pH = 7.4): 2.451055
• Log P: 2.4521058
• Molar Refractivity: 49.8947 cm^3
• Polarizability: 19.327408 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%