6-(thiophen-3-yl)-1H-indazole

• ChemBase ID: 812996
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1n[nH]c2cc(ccc12)c1cscc1
• Canonical SMILES: c1scc(c1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C11H8N2S/c1-2-9-6-12-13-11(9)5-8(1)10-3-4-14-7-10/h1-7H,(H,12,13)
• InChIKey: PJVRVMTZHZABIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-3-yl)-1H-indazole
• IUPAC Traditional name: 6-(thiophen-3-yl)-1H-indazole
• Synonyms: 6-THIOPHEN-3-YL-1H-INDAZOLE

Database IDs

• CAS Number: 281203-98-3

CALCULATED PROPERTIES

• Acid pKa: 11.910867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.723955
• LogD (pH = 7.4): 2.7239616
• Log P: 2.723975
• Molar Refractivity: 58.3151 cm^3
• Polarizability: 24.316143 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%