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CAS 1133419-00-7 Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate molecular structure lightbox
CAS RN: 1133419-00-7

Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1133419-00-7
  • Purity/Analytical Methods: >99.0%
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1133419-00-7 / ethyl 7-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

ETHYL 7-CHLORO-5-OXO-1-TOSYL-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLATE | Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate | JCSQLIDJOVIORL-UHFFFAOYSA-N

Standard CAS: 1133419-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133419-00-7
Multi CAS
No
Molecular Formula
C20H20ClNO5S
Molecular Weight
421.900000
Exact Mass
421.075072
SMILES
CCOC(=O)C1CCN(C2=C(C1=O)C=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H20ClNO5S/c1-3-27-20(24)16-10-11-22(18-9-6-14(21)12-17(18)19(16)23)28(25,26)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3
InChIKey
JCSQLIDJOVIORL-UHFFFAOYSA-N
Synonyms
ETHYL 7-CHLORO-5-OXO-1-TOSYL-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLATE Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate JCSQLIDJOVIORL-UHFFFAOYSA-N CL38SZ88Q5 SCHEMBL1292014

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
106.23
TPSA
80.75

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
3.9
Consensus LogP
3.57
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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