7-bromo-1H-indazole-3-carbaldehyde

• ChemBase ID: 811907
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(n[nH]c2c(cccc12)Br)C=O
• Canonical SMILES: Brc1cccc2c1[nH]nc2C=O
• InChI: InChI=1S/C8H5BrN2O/c9-6-3-1-2-5-7(4-12)10-11-8(5)6/h1-4H,(H,10,11)
• InChIKey: SXWCQUSSBQJBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 7-bromo-1H-indazole-3-carbaldehyde
• Synonyms: 7-BROMO-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887576-89-8

CALCULATED PROPERTIES

• Acid pKa: 9.402136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4520524
• LogD (pH = 7.4): 2.447911
• Log P: 2.4521058
• Molar Refractivity: 49.8947 cm^3
• Polarizability: 19.334984 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%