![CAS 253168-83-1 1H-Isoindole-1,3(2H)-dione, 2-[1-(3-ethoxy-4-Methoxyphenyl)-2-(Methylsulfonyl)ethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253168-83-1.gif)
CAS RN: 253168-83-1
1H-Isoindole-1,3(2H)-dione, 2-[1-(3-ethoxy-4-Methoxyphenyl)-2-(Methylsulfonyl)ethyl]-
- Product code: SSC-121190
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 | Shenzhen | Inquiry |
253168-83-1 / 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
Basic Information
CAS
253168-83-1
Multi CAS
No
Molecular Formula
C20H22N2O6S
Molecular Weight
418.500000
Exact Mass
418.119858
SMILES
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC
InChI
InChI=1S/C20H22N2O6S/c1-4-28-17-10-12(8-9-16(17)27-2)15(11-29(3,25)26)22-19(23)13-6-5-7-14(21)18(13)20(22)24/h5-10,15H,4,11,21H2,1-3H3
InChIKey
BHJUWEUNUCJYER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.97
TPSA
116
LogP / Solubility
WLOGP
2.06
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
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
3
Customers Also Viewed
-
Piperazine, 1-(3,3-dimethyl-1-oxobutyl)- (9CI)
- CAS RN: 253175-46-1
- Product Code: starshine_CAS253175-46-1
- Purity/Analytical method: >99.0%
-
-
TERT-BUTYL 3-(IODOMETHYL)AZETIDINE-1-CARBOXYLATE
- CAS RN: 253176-94-2
- Product Code: SSC-121196
-
-
1-amino-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one
- CAS RN: 253185-43-2
- Product Code: starshine_CAS253185-43-2
- Purity/Analytical method: >99.0%
-
tert-Butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)carbamate
- CAS RN: 253185-44-3
- Product Code: starshine_CAS253185-44-3
- Purity/Analytical method: >99.0%
![CAS 253185-43-2 1-amino-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253185-43-2.gif)
![CAS 253185-44-3 tert-Butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253185-44-3.gif)