5,6-dimethoxy-2-methyl-2H-indazole-3-carboxylic acid

• ChemBase ID: 118076
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c12c(n(nc1cc(c(c2)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)nn(c2C(=O)O)C
• InChI: InChI=1S/C11H12N2O4/c1-13-10(11(14)15)6-4-8(16-2)9(17-3)5-7(6)12-13/h4-5H,1-3H3,(H,14,15)
• InChIKey: DXDNEWVQAKMXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-methyl-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5,6-dimethoxy-2-methylindazole-3-carboxylic acid
• Synonyms: 5,6-dimethoxy-2-methyl-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653375
• PubChem SID: 162099202
• PubChem CID: 45496743

CALCULATED PROPERTIES

• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.2669034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1783509
• LogD (pH = 7.4): -2.3948154
• Log P: 1.0386745
• Molar Refractivity: 71.0997 cm^3
• Polarizability: 23.812437 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 0.68874

Product Information

• Purity: 95+%