7-methyl-1H-indazole-3-carbaldehyde

• ChemBase ID: 66634
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1nc(c2cccc(c12)C)C=O
• Canonical SMILES: Cc1cccc2c1[nH]nc2C=O
• InChI: InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(5-12)10-11-9(6)7/h2-5H,1H3,(H,10,11)
• InChIKey: ZAOWDKPCEJINJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 7-methyl-1H-indazole-3-carbaldehyde
• Synonyms: 7-Methyl-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 1000340-51-1
• MDL Number: MFCD09027036
• PubChem SID: 162032371
• PubChem CID: 21032425

CALCULATED PROPERTIES

• Acid pKa: 10.395481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1967683
• LogD (pH = 7.4): 2.1963465
• Log P: 2.1967745
• Molar Refractivity: 47.3131 cm^3
• Polarizability: 18.318974 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+%; 97%