![CAS 108586-21-6 7-Oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108586-21-6.gif)
CAS RN: 108586-21-6
7-Oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid, ethyl ester
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.20260616 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS108586-21-6
- Purity/Analytical Methods: >99.0%
108586-21-6 / ethyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
ethyl 7-oxabicyclo[2.2.1]hept-2-ene-3-carboxylate | 7-Oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid, ethyl ester | Ethyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
Basic Information
CAS
108586-21-6
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
CCOC(=O)C1=CC2CCC1O2
InChI
InChI=1S/C9H12O3/c1-2-11-9(10)7-5-6-3-4-8(7)12-6/h5-6,8H,2-4H2,1H3
InChIKey
DYHIMFGJFXJZEF-UHFFFAOYSA-N
Synonyms
ethyl 7-oxabicyclo[2.2.1]hept-2-ene-3-carboxylate
7-Oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid, ethyl ester
Ethyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
MFCD31556166
SCHEMBL30896298
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.61
TPSA
35.53
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
0.8
Consensus LogP
0.92
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
3-METHOXY-5-METHYL-BENZOIC ACID METHYL ESTER
- CAS RN: 108593-44-8
- Product Code: SSC-009840
-
-
2-Cyano-3-hydroxy-N-(4′-trifluoromethylphenyl)-crotone amide
- CAS RN: 108605-62-5
- Product Code: SSC-009848
-
5-Hydroxy-2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid
- CAS RN: 108605-69-2
- Product Code: starshine_CAS108605-69-2
- Purity/Analytical method: >99.0%
-
AVENANTHRAMIDEA
- CAS RN: 108605-70-5
- Product Code: starshine_CAS108605-70-5
- Purity/Analytical method: >99.0%
-
![CAS 108605-69-2 5-Hydroxy-2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108605-69-2.gif)
