6-(thiophen-2-yl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 812421
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: c1(n[nH]c2cc(ccc12)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1ccc(c2)c1cccs1
• InChI: InChI=1S/C12H8N2O2S/c15-12(16)11-8-4-3-7(6-9(8)13-14-11)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)
• InChIKey: DIDOERKUAPXZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-(thiophen-2-yl)-1H-indazole-3-carboxylic acid
• Synonyms: 6-THIOPHEN-2-YL-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 869783-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.1196456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41153684
• LogD (pH = 7.4): -0.6944367
• Log P: 2.7641144
• Molar Refractivity: 64.9834 cm^3
• Polarizability: 26.582897 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%