CAS RN: 2083617-82-5
(5,6-Difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile
- Product code: SSC-097963
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2083617-82-5 / 2-(5,6-difluoro-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
2083617-82-5
Multi CAS
No
Molecular Formula
C12H4F2N2O
Molecular Weight
230.170000
Exact Mass
230.029169
SMILES
C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F
InChI
InChI=1S/C12H4F2N2O/c13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h1-2H,3H2
InChIKey
FKMLTPDJPCYVHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
53.45
TPSA
64.65
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.3
Consensus LogP
1.91
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.45
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
