1-acetyl-1H-indazole-5-carboxylic acid

• ChemBase ID: 801347
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1nn(c2ccc(cc12)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)cnn2C(=O)C
• InChI: InChI=1S/C10H8N2O3/c1-6(13)12-9-3-2-7(10(14)15)4-8(9)5-11-12/h2-5H,1H3,(H,14,15)
• InChIKey: SGLJGLARPPHLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 1-acetylindazole-5-carboxylic acid
• Synonyms: 1-ACETYL-1H-INDAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Log P: 0.2736997
• Molar Refractivity: 52.5996 cm^3
• Polarizability: 20.728489 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6279747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5946648
• LogD (pH = 7.4): -3.0593722

PROPERTIES

Product Information

• Purity: 98%