![CAS 99027-88-0 Benzyl 3-oxa-2-aza-bicyclo[2.2.1]hept-5-ene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/99027-88-0.gif)
CAS RN: 99027-88-0
Benzyl 3-oxa-2-aza-bicyclo[2.2.1]hept-5-ene-2-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.20250111 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS99027-88-0
- Purity/Analytical Methods: >99.0%
99027-88-0 / benzyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
Basic Information
CAS
99027-88-0
Multi CAS
No
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
InChI
InChI=1S/C13H13NO3/c15-13(14-11-6-7-12(8-11)17-14)16-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2
InChIKey
MXHWWBNEOOVFRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.88
TPSA
38.77
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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