![CAS 1250999-42-8 Ethyl 4-Oxo-1,2,3,4,5,6-Hexahydro-1,5-Methanobenzo[D]Azocine-5-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250999-42-8.gif)
CAS RN: 1250999-42-8
Ethyl 4-Oxo-1,2,3,4,5,6-Hexahydro-1,5-Methanobenzo[D]Azocine-5-Carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260515 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250999-42-8
- Purity/Analytical Methods: >99.0%
1250999-42-8 / ethyl 10-oxo-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxylate
Basic Information
CAS
1250999-42-8
Multi CAS
No
Molecular Formula
C15H17NO3
Molecular Weight
259.300000
Exact Mass
259.120843
SMILES
CCOC(=O)C12CC(CNC1=O)C3=CC=CC=C3C2
InChI
InChI=1S/C15H17NO3/c1-2-19-14(18)15-7-10-5-3-4-6-12(10)11(8-15)9-16-13(15)17/h3-6,11H,2,7-9H2,1H3,(H,16,17)
InChIKey
VOJSVBDOUBJTDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.58
TPSA
55.4
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
1.7
Consensus LogP
1.45
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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