5-methyl-1H-indazole-3-carbaldehyde

• ChemBase ID: 66633
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1nc(c2cc(ccc12)C)C=O
• Canonical SMILES: Cc1cc2c(C=O)n[nH]c2cc1
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-8-7(4-6)9(5-12)11-10-8/h2-5H,1H3,(H,10,11)
• InChIKey: YANNNIQPHXCXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-1H-indazole-3-carbaldehyde
• Synonyms: 5-Methyl-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 518987-35-4
• MDL Number: MFCD07781624
• PubChem SID: 162032370
• PubChem CID: 22477842

CALCULATED PROPERTIES

• Acid pKa: 10.460378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1967695
• LogD (pH = 7.4): 2.196406
• Log P: 2.1967745
• Molar Refractivity: 47.3131 cm^3
• Polarizability: 18.318508 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+%