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

• ChemBase ID: 131421
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: CN(C)C(=O)OC1=C(Sc2ccccc2n2c1ccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=C(OC(=O)N(C)C)c2cccn2c2c(S1)cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3
• InChIKey: RGAJIKNGJBAVQP-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 N,N-dimethylcarbamate
• 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 N,N-dimethylcarbamate
• Synonyms: 5-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol N,N-dimethylcarbamate; 5-(4-甲氧苯基)吡咯[2,1-d][1,5]苯并噻庚因-4-醇-N,N-二甲基氨基甲酸酯

Database IDs

• CAS Number: 131403-82-2
• MDL Number: MFCD00672645
• PubChem SID: 162225699
• PubChem CID: 1785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4975
• LogD (pH = 7.4): 2.4975
• Log P: 2.4975
• Molar Refractivity: 123.6573 cm^3
• Polarizability: 43.748497 Å^3
• Polar Surface Area: 43.7 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

DETAILS

Sigma Aldrich - M4421

Biochem/physiol Actions
用于线粒体苯二氮卓受体的特异性配体