![CAS 1417789-32-2 (3aR,6aR)-1-Methyl-5-ethoxycarbonylhexahydropyrrolo[3,4-b]pyrrole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02534385(2).gif)
CAS RN: 1417789-32-2
(3aR,6aR)-1-Methyl-5-ethoxycarbonylhexahydropyrrolo[3,4-b]pyrrole
- Product code: SSC-052453
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1417789-32-2 / ethyl (3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
Basic Information
CAS
1417789-32-2
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CCOC(=O)N1C[C@H]2CCN([C@H]2C1)C
InChI
InChI=1S/C10H18N2O2/c1-3-14-10(13)12-6-8-4-5-11(2)9(8)7-12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKey
CLJCFUFTHUZDSW-BDAKNGLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.12
TPSA
32.78
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.8
Consensus LogP
0.76
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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