CAS RN: 1994246-45-5
2,7-Pyrenedicarbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260111 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS1994246-45-5
- Purity/Analytical Methods: >99.0%
1994246-45-5 / pyrene-2,7-dicarbonitrile
Basic Information
CAS
1994246-45-5
Multi CAS
No
Molecular Formula
C18H8N2
Molecular Weight
252.300000
Exact Mass
252.068748
SMILES
C1=CC2=CC(=CC3=C2C4=C(C=C3)C=C(C=C41)C#N)C#N
InChI
InChI=1S/C18H8N2/c19-9-11-5-13-1-2-14-6-12(10-20)8-16-4-3-15(7-11)17(13)18(14)16/h1-8H
InChIKey
MAMVSIJNQCAFMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
H-bond acceptors
2
Molar refractivity
79.58
TPSA
47.58
LogP / Solubility
WLOGP
4.33
MLOGP
3.81
XLogP3
4.5
Consensus LogP
4.21
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-1.19
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
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