CAS RN: 1425387-12-7
ethyl 2-chloro-4-methyl-6-(methylthio)pyrimidine-5-carboxylate
- Product code: SSC-053326
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 | Beijing | Inquiry |
1425387-12-7 / ethyl 2-chloro-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
Basic Information
CAS
1425387-12-7
Multi CAS
No
Molecular Formula
C9H11ClN2O2S
Molecular Weight
246.710000
Exact Mass
246.022977
SMILES
CCOC(=O)C1=C(N=C(N=C1SC)Cl)C
InChI
InChI=1S/C9H11ClN2O2S/c1-4-14-8(13)6-5(2)11-9(10)12-7(6)15-3/h4H2,1-3H3
InChIKey
JKPPNILEYHBPIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
59.52
TPSA
52.08
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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