![CAS 658084-80-1 ETHYL 4-CHLORO-5-ISOPROPYLPYRROLO[2,1-F][1,2,4]TRIAZINE-6-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/658084-80-1.gif)
CAS RN: 658084-80-1
ETHYL 4-CHLORO-5-ISOPROPYLPYRROLO[2,1-F][1,2,4]TRIAZINE-6-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260405 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS658084-80-1
- Purity/Analytical Methods: >99.0%
658084-80-1 / ethyl 4-chloro-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
Basic Information
CAS
658084-80-1
Multi CAS
No
Molecular Formula
C12H14CLN3O2
Molecular Weight
267.710000
Exact Mass
267.077454
InChI
InChI=1S/C12H14ClN3O2/c1-4-18-12(17)8-5-16-10(9(8)7(2)3)11(13)14-6-15-16/h5-7H,4H2,1-3H3
InChIKey
KVAZOUBYLUYIFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
68.04
TPSA
56.49
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
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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