CAS RN: 2413767-30-1
tert-butyl ((3-chloro-5,6-dicyanopyrazin-2-yl)oxy)carbamate
- Product code: SSC-117781
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 | Shanghai | Inquiry |
2413767-30-1 / tert-butyl N-(3-chloro-5,6-dicyanopyrazin-2-yl)oxycarbamate
Basic Information
CAS
2413767-30-1
Multi CAS
No
Molecular Formula
C11H10ClN5O3
Molecular Weight
295.680000
Exact Mass
295.047217
SMILES
CC(C)(C)OC(=O)NOC1=NC(=C(N=C1Cl)C#N)C#N
InChI
InChI=1S/C11H10ClN5O3/c1-11(2,3)19-10(18)17-20-9-8(12)15-6(4-13)7(5-14)16-9/h1-3H3,(H,17,18)
InChIKey
UUZUWJYUJJACHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
66.47
TPSA
120.92
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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