CAS RN: 507484-54-0
2-(6-fluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-157496
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
507484-54-0 / 2-(6-fluoro-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
507484-54-0
Multi CAS
Yes
Molecular Formula
C12FH5N2O
Molecular Weight
212.180000
Exact Mass
212.038591
InChI
InChI=1S/C12H5FN2O/c13-8-1-2-9-11(3-8)10(4-12(9)16)7(5-14)6-15/h1-3H,4H2
InChIKey
HSXULKAPILMKHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
53.49
TPSA
64.65
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
1.2
Consensus LogP
1.79
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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