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131403-82-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:131421 http://www.chembase.cn/molecule-131421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
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
CAS Number
131403-82-2
MDL Number
MFCD00672645
PubChem SID
162225699
PubChem CID
1785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M4421 external link Add to cart Please log in.
Data Source Data ID
PubChem 1785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4975  LogD (pH = 7.4) 2.4975 
Log P 2.4975  Molar Refractivity 123.6573 cm3
Polarizability 43.748497 Å3 Polar Surface Area 43.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M4421 external link
Biochem/physiol Actions
用于线粒体苯二氮卓受体的特异性配体

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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