![CAS 1013750-77-0 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013750-77-0.gif)
CAS RN: 1013750-77-0
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
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.20260410 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1013750-77-0
- Purity/Analytical Methods: >99.0%
1013750-77-0 / 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
BMCL181297 Compound 5F | RefChem:1080050 | ML-030
Basic Information
CAS
1013750-77-0
Multi CAS
Yes
Molecular Formula
C20H20N4O4S
Molecular Weight
412.500000
Exact Mass
412.120526
SMILES
COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3
InChIKey
DZAUSKKPHXFGNN-UHFFFAOYSA-N
Synonyms
BMCL181297 Compound 5F
RefChem:1080050
ML-030
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
ML030
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
110.77
TPSA
79.99
LogP / Solubility
WLOGP
3.34
MLOGP
2.96
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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