CAS RN: 62898-68-4
3-((1,3-dioxoisoindolin-2-yl)Methyl)benzonitrile
- Product code: SSC-172281
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 |
62898-68-4 / 3-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
Basic Information
CAS
62898-68-4
Multi CAS
No
Molecular Formula
C16H10N2O2
Molecular Weight
262.260000
Exact Mass
262.074228
InChI
InChI=1S/C16H10N2O2/c17-9-11-4-3-5-12(8-11)10-18-15(19)13-6-1-2-7-14(13)16(18)20/h1-8H,10H2
InChIKey
YKOCZNWBQFLQKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.8
TPSA
61.17
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
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
1.5
![CAS 62908-83-2 3-Methyl-5-nitro-1H-pyrazolo[3,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/62908-83-2.gif)