CAS RN: 1223559-98-5
4,4′-Dibromo-2,2′-bis(triisopropylsilyl)-5,5′-bithiazole
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: ICTD4605
- Purity/Analytical Methods: >98.0%(HPLC)
1223559-98-5 / [4-bromo-5-[4-bromo-2-tri(propan-2-yl)silyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-tri(propan-2-yl)silane
Basic Information
CAS
1223559-98-5
Multi CAS
No
Molecular Formula
C24H42Br2N2S2Si2
Molecular Weight
638.700000
Exact Mass
638.067420
SMILES
CC(C)[Si](C1=NC(=C(S1)C2=C(N=C(S2)[Si](C(C)C)(C(C)C)C(C)C)Br)Br)(C(C)C)C(C)C
InChI
InChI=1S/C24H42Br2N2S2Si2/c1-13(2)31(14(3)4,15(5)6)23-27-21(25)19(29-23)20-22(26)28-24(30-20)32(16(7)8,17(9)10)18(11)12/h13-18H,1-12H3
InChIKey
HNWAYAXELMAWTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
159.99
TPSA
25.78
LogP / Solubility
WLOGP
9.56
MLOGP
8.47
XLogP3
9.56
Consensus LogP
9.2
Log S (ESOL)
-9.46
Class (ESOL)
Insoluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.83
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)
0.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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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