![CAS 197080-71-0 7-tert-butyl 2-methyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate(WX120677) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/197080-71-0.gif)
CAS RN: 197080-71-0
7-tert-butyl 2-methyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate(WX120677)
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.20250619 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS197080-71-0
- Purity/Analytical Methods: >99.0%
197080-71-0 / 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
Basic Information
CAS
197080-71-0
Multi CAS
No
Molecular Formula
C13H18BrNO4
Molecular Weight
332.190000
Exact Mass
331.041920
SMILES
CC(C)(C)OC(=O)N1C2CCC1C(=C2C(=O)OC)Br
InChI
InChI=1S/C13H18BrNO4/c1-13(2,3)19-12(17)15-7-5-6-8(15)10(14)9(7)11(16)18-4/h7-8H,5-6H2,1-4H3
InChIKey
KKNVGWXCHLJFBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
72.85
TPSA
55.84
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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