3-iodo-1H-indazole-4-carbaldehyde

• ChemBase ID: 803519
• Molecular Formular: C8H5IN2O
• Molecular Mass: 272.04257
• Monoisotopic Mass: 271.94466079
• SMILES: c1(n[nH]c2cccc(c12)C=O)I
• Canonical SMILES: O=Cc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C8H5IN2O/c9-8-7-5(4-12)2-1-3-6(7)10-11-8/h1-4H,(H,10,11)
• InChIKey: HCOJHJDJQPXOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazole-4-carbaldehyde
• IUPAC Traditional name: 3-iodo-1H-indazole-4-carbaldehyde
• Synonyms: 3-IODO-1H-INDAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944904-44-3

CALCULATED PROPERTIES

• Acid pKa: 9.925679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9703261
• LogD (pH = 7.4): 1.9690812
• Log P: 1.9703422
• Molar Refractivity: 55.7277 cm^3
• Polarizability: 21.762947 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%