ethyl 5,6-dimethoxy-1H-indazole-3-carboxylate

• ChemBase ID: 180139
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(n[nH]c2c1cc(c(c2)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C12H14N2O4/c1-4-18-12(15)11-7-5-9(16-2)10(17-3)6-8(7)13-14-11/h5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: FIHSLNDIKXNHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6-dimethoxy-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 5,6-dimethoxy-1H-indazole-3-carboxylate
• Synonyms: Ethyl 5,6-dimethoxy-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 29281-06-9
• PubChem SID: 164236049
• PubChem CID: 15428636

CALCULATED PROPERTIES

• Acid pKa: 9.656009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5270708
• LogD (pH = 7.4): 1.5247573
• Log P: 1.5271004
• Molar Refractivity: 65.4014 cm^3
• Polarizability: 25.966959 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true