![CAS 134575-05-6 ethyl 5-benzyl-1,3a,4,5,6,6a-hexahydro-4,6-dioxopyrrolo[3,4-c]pyrazole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/134575-05-6.gif)
CAS RN: 134575-05-6
ethyl 5-benzyl-1,3a,4,5,6,6a-hexahydro-4,6-dioxopyrrolo[3,4-c]pyrazole-3-carboxylate
- Product code: SSC-042418
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
134575-05-6 / ethyl 5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
Basic Information
CAS
134575-05-6
Multi CAS
No
Molecular Formula
C15H15N3O4
Molecular Weight
301.300000
Exact Mass
301.106256
SMILES
CCOC(=O)C1=NNC2C1C(=O)N(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C15H15N3O4/c1-2-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-9-6-4-3-5-7-9/h3-7,10-11,16H,2,8H2,1H3
InChIKey
PXMBNSUKLTVWHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.48
TPSA
88.07
LogP / Solubility
WLOGP
0.06
MLOGP
0.07
XLogP3
1.3
Consensus LogP
0.48
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
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
3.5
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