5-(thiophen-2-yl)-1H-indazole

• ChemBase ID: 813008
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1n[nH]c2ccc(cc12)c1sccc1
• Canonical SMILES: c1csc(c1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C11H8N2S/c1-2-11(14-5-1)8-3-4-10-9(6-8)7-12-13-10/h1-7H,(H,12,13)
• InChIKey: CJSZFAHQGNTAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1H-indazole
• IUPAC Traditional name: 5-(thiophen-2-yl)-1H-indazole
• Synonyms: 5-THIOPHEN-2-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-39-9

CALCULATED PROPERTIES

• Acid pKa: 11.783264
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7206616
• LogD (pH = 7.4): 2.7206633
• Log P: 2.7206812
• Molar Refractivity: 58.0992 cm^3
• Polarizability: 24.322765 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%