2-(1H-indazol-3-yl)acetaldehyde

• ChemBase ID: 803543
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(C=O)c1n[nH]c2ccccc12
• Canonical SMILES: O=CCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O/c12-6-5-9-7-3-1-2-4-8(7)10-11-9/h1-4,6H,5H2,(H,10,11)
• InChIKey: OZPFBMLMPPTJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(1H-indazol-3-yl)acetaldehyde
• Synonyms: 1H-INDAZOL-3-YLACETALDEHYDE

Database IDs

• CAS Number: 121044-74-4

CALCULATED PROPERTIES

• Acid pKa: 10.719217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1612794
• LogD (pH = 7.4): 1.1610867
• Log P: 1.16129
• Molar Refractivity: 46.0833 cm^3
• Polarizability: 18.40368 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%