CAS RN: 331714-58-0
1,3-Benzenedicarbonitrile, 5-formyl- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS331714-58-0
- Purity/Analytical Methods: >99.0%
331714-58-0 / 5-formylbenzene-1,3-dicarbonitrile
Basic Information
CAS
331714-58-0
Multi CAS
No
Molecular Formula
C9H4N2O
Molecular Weight
156.140000
Exact Mass
156.032363
InChI
InChI=1S/C9H4N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,6H
InChIKey
TXKYUJKLEQNBAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
41.26
TPSA
64.65
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
0.8
Consensus LogP
1.04
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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