CAS RN: 2304026-60-4
Propanedinitrile, 2-(5-bromo-2,3-dihydro-3-oxo-1H-inden-1-ylidene)-
- Product code: SSC-111868
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 | Beijing | Inquiry |
2304026-60-4 / 2-(5-bromo-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
2304026-60-4
Multi CAS
No
Molecular Formula
C12H5BrN2O
Molecular Weight
273.080000
Exact Mass
271.958530
SMILES
C1C(=C(C#N)C#N)C2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C12H5BrN2O/c13-8-1-2-9-10(7(5-14)6-15)4-12(16)11(9)3-8/h1-3H,4H2
InChIKey
XVGFFLCIDUAHGV-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
61.24
TPSA
64.65
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
1.8
Consensus LogP
2.38
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
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
Yes
Synthetic Accessibility
1.5
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