5-bromo-1H-indazole-3-carbaldehyde

• ChemBase ID: 53067
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: [nH]1nc(c2cc(ccc12)Br)C=O
• Canonical SMILES: Brc1cc2c(C=O)n[nH]c2cc1
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(4-12)11-10-7/h1-4H,(H,10,11)
• InChIKey: ILGTYHMEQSSHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1H-indazole-3-carbaldehyde
• Synonyms: 5-Bromo-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 201227-38-5
• MDL Number: MFCD06738287
• PubChem SID: 162057830
• PubChem CID: 16202416

CALCULATED PROPERTIES

• Acid pKa: 10.190321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4520967
• LogD (pH = 7.4): 2.4514198
• Log P: 2.4521058
• Molar Refractivity: 49.8947 cm^3
• Polarizability: 19.327168 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%