CAS RN: 31143-85-8
ETHYL 5-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXYLATE
- Product code: SSC-136411
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 |
31143-85-8 / ethyl 3-methylsulfanyl-5-oxo-6H-1,2,4-triazine-6-carboxylate
Basic Information
CAS
31143-85-8
Multi CAS
Yes
Molecular Formula
C7H9N3O3S
Molecular Weight
215.230000
Exact Mass
215.036462
InChI
InChI=1S/C7H9N3O3S/c1-3-13-6(12)4-5(11)8-7(14-2)10-9-4/h3H2,1-2H3,(H,8,10,11)
InChIKey
LVODHNQSZJASHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
51.23
TPSA
80.45
LogP / Solubility
WLOGP
0.63
MLOGP
0.56
XLogP3
1.5
Consensus LogP
0.9
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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ETHYL 6-CHLORO-2-METHYLPYRIDINE-3-CARBOXYLATE
- CAS RN: 31163-12-9
- Product Code: SSC-136420
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