7-Acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
Basic information
- CAS
131403-76-4- Standard SMILES
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1- InChIKey
NCWRHYSPTPPIQP-UHFFFAOYSA-N- Molecular formula
- C21H17NO3S
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.09291458
Overview
structure given in first source
Names & identifiers
- Preferred name
- 7-Acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
- IUPAC
- [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
- English name
- 5-(4-METHOXYPHENYL)PYRROLO[2,1-D][1,5]BENZOTHIAZEPIN-4-OL ACETATE
- Molecular formula
- C21H17NO3S
- Molecular weight
- 363.43
Names & synonyms
131403-76-46-AdmpbDTXSID001570287-Acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepineRefChem:105756DTXCID90795195-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol acetate7-Acetoxy-6-(p-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate6-(4-Methoxyphenyl)benzo[b]pyrrolo[1,2-d][1,4]thiazepin-7-yl acetateNSC661180CHEMBL33165
Show more names
NF 495-(4-methoxyphenyl)pyrrolo (2,1-D)*(1,5) benzothiPyrrolo[2,1-d][1,5]benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, 7-acetate
6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl acetateBDBM50041502NSC-661180NCI60_021316Acetic acid 5-(4-methoxy-phenyl)-6-thia-10b-aza-benzo[e]azulen-4-yl esterPyrrolo(2,1-d)(1,5)benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, acetate (ester)8-(4-methoxyphenyl)-9-thia-2-azatricyclo[8.4.0.0(2),]tetradeca-1(14),3,5,7,10,12-hexaen-7-yl acetate8-(4-methoxyphenyl)-9-thia-2-azatricyclo[8.4.0.0,tetradeca-1(14),3,5,7,10,12-hexaen-7-yl acetate
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- Greenish solid.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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