8-thia-17-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

• ChemBase ID: 153801
• Molecular Formular: C15H11NS
• Molecular Mass: 237.31954
• Monoisotopic Mass: 237.06122036
• SMILES: c1ccc2c(c1)c1c([nH]2)c2ccccc2SC1
• Canonical SMILES: c1ccc2c(c1)SCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
• InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-17-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11,13,15-heptaene
• IUPAC Traditional name: 8-thia-17-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11,13,15-heptaene
• Synonyms: 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole; PD 146176

Database IDs

• CAS Number: 4079-26-9
• MDL Number: MFCD05664738
• PubChem SID: 24724579; 162247940
• PubChem CID: 297589

CALCULATED PROPERTIES

• Acid pKa: 13.557733
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.9149008
• LogD (pH = 7.4): 3.9149005
• Log P: 3.9149008
• Molar Refractivity: 73.5209 cm^3
• Polarizability: 30.863285 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >10 mg/mL; H2O: insoluble
• Apperance: light tan solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ALOX15(246)mouse ... ALOX15(11687)rat ... ALOX15(81639)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H11NS

DETAILS

Sigma Aldrich - P4620

Biochem/physiol Actions
15-Lipoxygenase inhibitor