![CAS 2245053-57-8 1-Propanone, 1-[5-[(2,3-dihydro-1,4-dioxino[2,3-b]pyridin-7-yl)sulfonyl]-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-hydroxy-2-phenyl-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2245053-57-8.gif)
CAS RN: 2245053-57-8
1-Propanone, 1-[5-[(2,3-dihydro-1,4-dioxino[2,3-b]pyridin-7-yl)sulfonyl]-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-hydroxy-2-phenyl-, (2S)-
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-109641
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.05g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.05g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 5 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >95% | 5 In Stock | Beijing | Inquiry |
2245053-57-8 / (2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
Basic Information
CAS
2245053-57-8
Multi CAS
No
Molecular Formula
C22H23N3O6S
Molecular Weight
457.500000
Exact Mass
457.130757
SMILES
C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)[C@H](CO)C5=CC=CC=C5
InChI
InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1
InChIKey
KZFFYEPYCVDOGE-LJQANCHMSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
113.86
TPSA
109.27
LogP / Solubility
WLOGP
0.77
MLOGP
0.71
XLogP3
-0.8
Consensus LogP
0.23
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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