methyl 3-formyl-1H-indazole-6-carboxylate

• ChemBase ID: 806282
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(n[nH]c2cc(ccc12)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]nc2C=O
• InChI: InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-12-9(7)5-13/h2-5H,1H3,(H,11,12)
• InChIKey: NIODGFZSWUWOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indazole-6-carboxylate
• Synonyms: 3-FORMYL-6-INDAZOLECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885518-86-5

CALCULATED PROPERTIES

• Acid pKa: 8.773104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.686604
• LogD (pH = 7.4): 1.6692643
• Log P: 1.6868302
• Molar Refractivity: 54.2972 cm^3
• Polarizability: 20.979689 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%