![CAS 2558206-70-3 “2-(6,7-difluoro-3-oxo-2,3-dihydro-1H-cyclopenta[b]naphthalen-1-ylidene)malononitrile” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2558206-70-3.gif)
CAS RN: 2558206-70-3
“2-(6,7-difluoro-3-oxo-2,3-dihydro-1H-cyclopenta[b]naphthalen-1-ylidene)malononitrile”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260303 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2558206-70-3
- Purity/Analytical Methods: >99.0%
2558206-70-3 / 2-(6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile
Basic Information
CAS
2558206-70-3
Multi CAS
No
Molecular Formula
C16H6F2N2O
Molecular Weight
280.230000
Exact Mass
280.044819
SMILES
C1C(=C(C#N)C#N)C2=C(C1=O)C=C3C=C(C(=CC3=C2)F)F
InChI
InChI=1S/C16H6F2N2O/c17-14-3-8-1-12-11(10(6-19)7-20)5-16(21)13(12)2-9(8)4-15(14)18/h1-4H,5H2
InChIKey
LDWFBYKLGQJZIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.06
H-bond acceptors
3
Molar refractivity
70.96
TPSA
64.65
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
2.5
Consensus LogP
3.03
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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