![CAS 1330764-67-4 Cis-Di-Tert-Butyl 5A,6,8,8A-Tetrahydropyrrolo[3,4:3,4]Pyrrolo[2,1-C][1,2,4]Triazole-3,7(5H)-Dicarboxylate(WX115026) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1330764-67-4.gif)
CAS RN: 1330764-67-4
Cis-Di-Tert-Butyl 5A,6,8,8A-Tetrahydropyrrolo[3,4:3,4]Pyrrolo[2,1-C][1,2,4]Triazole-3,7(5H)-Dicarboxylate(WX115026)
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.20250418 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1330764-67-4
- Purity/Analytical Methods: >99.0%
1330764-67-4 / ditert-butyl (1R,8R)-3,4,6,10-tetrazatricyclo[6.3.0.02,6]undeca-2,4-diene-5,10-dicarboxylate
Basic Information
CAS
1330764-67-4
Multi CAS
No
Molecular Formula
C17H26N4O4
Molecular Weight
350.400000
Exact Mass
350.195405
SMILES
CC(C)(C)OC(=O)C1=NN=C2N1C[C@H]3[C@@H]2CN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H26N4O4/c1-16(2,3)24-14(22)13-19-18-12-11-9-20(7-10(11)8-21(12)13)15(23)25-17(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKey
MNSOYCRJVLPDAH-QWRGUYRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
89.23
TPSA
86.55
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
1.3
Consensus LogP
1.82
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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