![CAS 869363-13-3 ETHYL 8-METHOXY-2-OXO-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/869363-13-3.gif)
CAS RN: 869363-13-3
ETHYL 8-METHOXY-2-OXO-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260503 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS869363-13-3
- Purity/Analytical Methods: >99.0%
869363-13-3 / 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
Basic Information
CAS
869363-13-3
Multi CAS
Yes
Molecular Formula
C25H15CLF2N4O2
Molecular Weight
476.900000
Exact Mass
476.085160
InChI
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChIKey
HHFBDROWDBDFBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
124.86
TPSA
87.47
LogP / Solubility
WLOGP
5.87
MLOGP
5.2
XLogP3
5.2
Consensus LogP
5.42
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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