6-methoxy-1H-indazole-3-carbaldehyde

• ChemBase ID: 810765
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(n[nH]c2cc(ccc12)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2C=O
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-7-8(4-6)10-11-9(7)5-12/h2-5H,1H3,(H,10,11)
• InChIKey: FURSDLDDYXMLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-1H-indazole-3-carbaldehyde
• Synonyms: 6-METHOXY-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 518987-37-6

CALCULATED PROPERTIES

• Acid pKa: 8.942726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5255286
• LogD (pH = 7.4): 1.5137143
• Log P: 1.5256819
• Molar Refractivity: 48.7351 cm^3
• Polarizability: 19.059002 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%