![CAS 854357-39-4 methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/854357-39-4.gif)
CAS RN: 854357-39-4
methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
- Product code: SSC-193810
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 |
854357-39-4 / methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Basic Information
CAS
854357-39-4
Multi CAS
No
Molecular Formula
C12H11CLN2O5S
Molecular Weight
330.740000
Exact Mass
330.007720
InChI
InChI=1S/C12H11ClN2O5S/c1-19-7(16)3-5-8-10(17)14-6(4-13)15-11(8)21-9(5)12(18)20-2/h3-4H2,1-2H3,(H,14,15,17)
InChIKey
QFTHNWBXQUIGQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
76.86
TPSA
98.35
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
1.3
Consensus LogP
1.21
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87
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
2.5
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