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

• ChemBase ID: 813009
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1n[nH]c2ccc(cc12)c1cscc1
• Canonical SMILES: c1scc(c1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C11H8N2S/c1-2-11-10(6-12-13-11)5-8(1)9-3-4-14-7-9/h1-7H,(H,12,13)
• InChIKey: QXHLOLJGIKCFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)-1H-indazole
• IUPAC Traditional name: 5-(thiophen-3-yl)-1H-indazole
• Synonyms: 5-THIOPHEN-3-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-41-3

CALCULATED PROPERTIES

• Acid pKa: 12.004174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7239554
• LogD (pH = 7.4): 2.7239642
• Log P: 2.723975
• Molar Refractivity: 58.3151 cm^3
• Polarizability: 24.315512 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%