5,6-dimethoxy-1H-indazole-3-carboxylic acid

• ChemBase ID: 812430
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1(n[nH]c2cc(c(cc12)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)[nH]nc2C(=O)O
• InChI: InChI=1S/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-12-9(5)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: IWUGDDTXRWFNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5,6-dimethoxy-1H-indazole-3-carboxylic acid
• Synonyms: 5,6-DIMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 29281-07-0

CALCULATED PROPERTIES

• Acid pKa: 3.1610649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2897826
• LogD (pH = 7.4): -2.427706
• Log P: 1.0243984
• Molar Refractivity: 55.8837 cm^3
• Polarizability: 22.052937 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%