CAS RN: 1435938-07-0
4,5,9,10-tetraoxo-4,5,9,10-tetrahydropyrene-2,7-dicarbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260503 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1435938-07-0
- Purity/Analytical Methods: >99.0%
1435938-07-0 / 4,5,9,10-tetraoxopyrene-2,7-dicarbonitrile
Basic Information
CAS
1435938-07-0
Multi CAS
No
Molecular Formula
C18H4N2O4
Molecular Weight
312.200000
Exact Mass
312.017107
SMILES
C1=C(C=C2C3=C1C(=O)C(=O)C4=C3C(=CC(=C4)C#N)C(=O)C2=O)C#N
InChI
InChI=1S/C18H4N2O4/c19-5-7-1-9-13-10(2-7)17(23)18(24)12-4-8(6-20)3-11(14(12)13)16(22)15(9)21/h1-4H
InChIKey
PYNVUHPLVJLRGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
H-bond acceptors
6
Molar refractivity
86.14
TPSA
115.86
LogP / Solubility
WLOGP
0.6
MLOGP
0.54
XLogP3
1.1
Consensus LogP
0.75
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
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
3
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