![CAS 134984-63-7 2-Azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid, 2-[(1R)-1-phenylethyl]-, ethyl ester, (1S,3S,4R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/134984-63-7.gif)
CAS RN: 134984-63-7
2-Azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid, 2-[(1R)-1-phenylethyl]-, ethyl ester, (1S,3S,4R)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260213 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS134984-63-7
- Purity/Analytical Methods: >99.0%
134984-63-7 / ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
Basic Information
CAS
134984-63-7
Multi CAS
No
Molecular Formula
C17H21NO2
Molecular Weight
271.350000
Exact Mass
271.157229
SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@H](N1[C@H](C)C3=CC=CC=C3)C=C2
InChI
InChI=1S/C17H21NO2/c1-3-20-17(19)16-14-9-10-15(11-14)18(16)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12-,14+,15-,16+/m1/s1
InChIKey
WPVULUCPUMGINO-BVUBDWEXSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
78.15
TPSA
29.54
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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