4-(methoxycarbonyl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 813326
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(n[nH]c2cccc(c12)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1cccc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-16-10(15)5-3-2-4-6-7(5)8(9(13)14)12-11-6/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: CKVJKVLASYGMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-1H-indazole-3-carboxylic acid
• Synonyms: 1H-INDAZOLE-3,4-DICARBOXYLIC ACID 4-METHYL ESTER

Database IDs

• CAS Number: 393553-44-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.1185405
• Log P: 1.3432178
• Molar Refractivity: 54.9826 cm^3
• Polarizability: 21.458086 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0978289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0294476

PROPERTIES

Product Information

• Purity: 98%