![CAS 2429878-72-6 7-Octynoic acid, 8-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2429878-72-6.gif)
CAS RN: 2429878-72-6
7-Octynoic acid, 8-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]-
- Product code: SSC-118464
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: 0.1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2429878-72-6 / 8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoic acid
Basic Information
CAS
2429878-72-6
Multi CAS
No
Molecular Formula
C21H22N2O5
Molecular Weight
382.400000
Exact Mass
382.152872
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C=CC=C3C2=O)C#CCCCCCC(=O)O
InChI
InChI=1S/C21H22N2O5/c24-18-12-11-17(20(27)22-18)23-13-16-14(8-6-9-15(16)21(23)28)7-4-2-1-3-5-10-19(25)26/h6,8-9,17H,1-3,5,10-13H2,(H,25,26)(H,22,24,27)
InChIKey
UYYFKFKQSNARRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.09
TPSA
103.78
LogP / Solubility
WLOGP
1.83
MLOGP
1.64
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75
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
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