![CAS 1039455-10-1 2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039455-10-1.gif)
CAS RN: 1039455-10-1
2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione
- Product code: SSC-005605
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 | Shenzhen | Inquiry |
1039455-10-1 / 2-[2-(2,2-diethoxyethoxy)ethyl]isoindole-1,3-dione
2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione | MFCD31536647 | 2-(2-(2,2-Diethoxyethoxy)ethyl)isoindoline-1,3-dione
Basic Information
CAS
1039455-10-1
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
SMILES
CCOC(COCCN1C(=O)C2=CC=CC=C2C1=O)OCC
InChI
InChI=1S/C16H21NO5/c1-3-21-14(22-4-2)11-20-10-9-17-15(18)12-7-5-6-8-13(12)16(17)19/h5-8,14H,3-4,9-11H2,1-2H3
InChIKey
KFILRMHWVGXICY-UHFFFAOYSA-N
Synonyms
2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione
MFCD31536647
2-(2-(2,2-Diethoxyethoxy)ethyl)isoindoline-1,3-dione
SCHEMBL3262594
AC2785
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
79.67
TPSA
65.07
LogP / Solubility
WLOGP
1.7
MLOGP
1.51
XLogP3
1.9
Consensus LogP
1.7
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
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
2.5
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![CAS 1039726-31-2 D-Tyrosinamide, 4-chloro-N-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-L-phenylalanyl-D-cysteinyl-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-L-phenylalanyl-4-[(aminocarbonyl)amino]-D-phenylalanyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039726-31-2.gif)
