CAS RN: 831203-34-0
(Z)-tert-Butyl 2-(5-bromopyridin-2(1H)-ylidene)-2-cyanoacetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260217 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-191061
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
831203-34-0 / tert-butyl (2Z)-2-(5-bromo-1H-pyridin-2-ylidene)-2-cyanoacetate
Basic Information
CAS
831203-34-0
Multi CAS
Yes
Molecular Formula
BC12H13O2Rn2
Molecular Weight
297.150000
Exact Mass
296.016040
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)9(6-14)10-5-4-8(13)7-15-10/h4-5,7,9H,1-3H3
InChIKey
PGJMVMLMMGJZLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.77
TPSA
62.12
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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