5-(furan-2-yl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 812424
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1(n[nH]c2ccc(cc12)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(cc2)c1ccco1
• InChI: InChI=1S/C12H8N2O3/c15-12(16)11-8-6-7(10-2-1-5-17-10)3-4-9(8)13-14-11/h1-6H,(H,13,14)(H,15,16)
• InChIKey: HMHKDEYWHPQDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1H-indazole-3-carboxylic acid
• Synonyms: 5-FURAN-2-YL-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885272-92-4

CALCULATED PROPERTIES

• Acid pKa: 3.119144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30569202
• LogD (pH = 7.4): -1.4113823
• Log P: 2.0472128
• Molar Refractivity: 60.4844 cm^3
• Polarizability: 24.797022 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%