4-(4-methylphenyl)-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene hydrobromide

• ChemBase ID: 132945
• Molecular Formular: C16H17BrN2S
• Molecular Mass: 349.28858
• Monoisotopic Mass: 348.02958155
• SMILES: Cc1ccc(cc1)c1cn2c3c(sc2n1)CCCC3.Br
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)sc1c2CCCC1.Br
• InChI: InChI=1S/C16H16N2S.BrH/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13;/h6-10H,2-5H2,1H3;1H
• InChIKey: SGNCOAOESGSEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),3,5-triene hydrobromide
• IUPAC Traditional name: 4-(4-methylphenyl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),3,5-triene hydrobromide
• Synonyms: 2-(4-Methylphenyl)imidazo[2,1-b]-5,6,7,8-tetrahydrobenzothiazole hydrobromide; Cyclic PFT-α hydrobromide; Pifithrin-α, cyclic; QB102; Cyclic Pifithrin-α hydrobromide

Database IDs

• CAS Number: 511296-88-1
• MDL Number: MFCD02683960
• PubChem SID: 24898515; 162227222
• PubChem CID: 11515812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3710337
• LogD (pH = 7.4): 4.390348
• Log P: 4.3906
• Molar Refractivity: 90.7696 cm^3
• Polarizability: 31.180676 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble20 mg/mL

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Shipped in: dry ice

DETAILS

Sigma Aldrich - P4236

Application
Reversible inhibitor of p53-mediated apoptosis and p53-dependent gene transcription.
Biochem/physiol Actions
A stable analog of Pifithrin-α (Product Code P4359) with similar biological activities and lower cellular toxicity.
包装
Packaged under inert gas.
Protect from light.