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CAS RN: 1226782-13-3
2,6-Dibromo-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b’]dithiophene
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: ICTD4524
- Purity/Analytical Methods: >97.0%(HPLC)
1226782-13-3 / 2,6-dibromo-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole
Basic Information
CAS
1226782-13-3
Multi CAS
No
Molecular Formula
C26H36Br2O2S2
Molecular Weight
604.500000
Exact Mass
604.050300
SMILES
CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)Br)OCC(CC)CCCC)Br
InChI
InChI=1S/C26H36Br2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKey
HMHJSVWOWIHEIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
150.21
TPSA
18.46
LogP / Solubility
WLOGP
10.83
MLOGP
9.58
XLogP3
12.2
Consensus LogP
10.87
Log S (ESOL)
-9.77
Class (ESOL)
Insoluble
Log S (Ali)
-12.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.26
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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