CAS RN: 308276-66-6
tert-Butyl (5-Bromo-2-(methylthio)-6-oxopyrimidin-1-yl)acetate
- Product code: SSC-135911
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 | Hong Kong | Inquiry |
308276-66-6 / tert-butyl 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate
Basic Information
CAS
308276-66-6
Multi CAS
No
Molecular Formula
BC11H15O3Rn2S
Molecular Weight
335.220000
Exact Mass
333.998680
InChI
InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-8(15)6-14-9(16)7(12)5-13-10(14)18-4/h5H,6H2,1-4H3
InChIKey
XYXNZAUIORCEKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
73.82
TPSA
61.19
LogP / Solubility
WLOGP
2.07
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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