7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-one

• ChemBase ID: 154895
• Molecular Formular: C15H11Cl2NOS
• Molecular Mass: 324.22494
• Monoisotopic Mass: 322.99384034
• SMILES: c1ccc(c(c1)C1c2cc(ccc2NC(=O)CS1)Cl)Cl
• Canonical SMILES: O=C1CSC(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
• InChI: InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)
• InChIKey: KQEPIRKXSUIUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(2-chlorophenyl)-3,5-dihydro-1H-4,1-benzothiazepin-2-one
• Synonyms: 7-Chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2(3H)-one; CGP-37157

Database IDs

• MDL Number: MFCD09055422
• PubChem SID: 162249033
• PubChem CID: 2688

CALCULATED PROPERTIES

• Acid pKa: 13.197168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.360532
• LogD (pH = 7.4): 4.360531
• Log P: 4.360532
• Molar Refractivity: 85.9466 cm^3
• Polarizability: 32.717564 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H11Cl2NOS

DETAILS

Sigma Aldrich - C8874

Biochem/physiol Actions
Specific inhibitor of mitochondrial Na+/Ca2+ exchange as well as sarcoplasmic reticulum calcium-stimulated ATPase1 and possibly other calcium channels.