8-(4-methoxyphenyl)-9-thia-2-azatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-7-yl acetate

• ChemBase ID: 144577
• Molecular Formular: C21H17NO3S
• Molecular Mass: 363.42958
• Monoisotopic Mass: 363.09291441
• SMILES: CC(=O)OC1=C(Sc2ccccc2n2c1ccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=C(OC(=O)C)c2cccn2c2c(S1)cccc2
• InChI: InChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
• InChIKey: NCWRHYSPTPPIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methoxyphenyl)-9-thia-2-azatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,7,10,12-hexaen-7-yl acetate
• IUPAC Traditional name: 8-(4-methoxyphenyl)-9-thia-2-azatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,7,10,12-hexaen-7-yl acetate
• Synonyms: 5-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol acetate; 5-(4-甲氧苯基)吡咯[2,1-d][1,5]苯并噻庚因-4-醇醋酸盐

Database IDs

• CAS Number: 131403-76-4
• MDL Number: MFCD00672646
• PubChem SID: 162238789
• PubChem CID: 1784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2757
• LogD (pH = 7.4): 2.2757
• Log P: 2.2757
• Molar Refractivity: 115.1872 cm^3
• Polarizability: 40.77705 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C21H17NO3S

DETAILS

Sigma Aldrich - M4546

Biochem/physiol Actions
Specific ligand for mitochondrial benzodiazepine receptors