![CAS 1307899-49-5 4,8-bis(5-bromo-thiophen-2-yl)-6-(2-ethylhexyl)-[1,2,5]thiadiazolo[3,4-f]benzotriazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1307899-49-5.gif)
CAS RN: 1307899-49-5
4,8-bis(5-bromo-thiophen-2-yl)-6-(2-ethylhexyl)-[1,2,5]thiadiazolo[3,4-f]benzotriazole
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.20250210 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1307899-49-5
- Purity/Analytical Methods: >99.0%
1307899-49-5 / 2,8-bis(5-bromothiophen-2-yl)-11-(2-ethylhexyl)-5lambda4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
Basic Information
CAS
1307899-49-5
Multi CAS
No
Molecular Formula
C22H21Br2N5S3
Molecular Weight
611.400000
Exact Mass
610.930530
SMILES
CCCCC(CC)CN1N=C2C(=C3C(=C(C2=N1)C4=CC=C(S4)Br)N=S=N3)C5=CC=C(S5)Br
InChI
InChI=1S/C22H21Br2N5S3/c1-3-5-6-12(4-2)11-29-25-19-17(13-7-9-15(23)30-13)21-22(28-32-27-21)18(20(19)26-29)14-8-10-16(24)31-14/h7-10,12H,3-6,11H2,1-2H3
InChIKey
VSKKMOANBAHQNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
19
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
144.4
TPSA
55.43
LogP / Solubility
WLOGP
9.36
MLOGP
8.28
XLogP3
10.5
Consensus LogP
9.38
Log S (ESOL)
-9.44
Class (ESOL)
Insoluble
Log S (Ali)
-11.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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