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CAS 181934-34-9 1-[2-(Triisopropylsilyl)ethynyl]-3,3-bis(trifluoromethyl)-1,2-benziodoxole molecular structure lightbox
CAS RN: 181934-34-9

1-[2-(Triisopropylsilyl)ethynyl]-3,3-bis(trifluoromethyl)-1,2-benziodoxole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250430 50mg In stock Shanghai Inquiry
  • Product code: ICTT3590
  • Purity/Analytical Methods: >98.0%(HPLC)
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181934-34-9 / 2-[3,3-bis(trifluoromethyl)-1lambda3,2-benziodoxol-1-yl]ethynyl-tri(propan-2-yl)silane

Standard CAS: 181934-34-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
181934-34-9
Multi CAS
No
Molecular Formula
C20H25F6IOSi
Molecular Weight
550.400000
Exact Mass
550.062360
SMILES
CC(C)[Si](C#CI1C2=CC=CC=C2C(O1)(C(F)(F)F)C(F)(F)F)(C(C)C)C(C)C
InChI
InChI=1S/C20H25F6IOSi/c1-13(2)29(14(3)4,15(5)6)12-11-27-17-10-8-7-9-16(17)18(28-27,19(21,22)23)20(24,25)26/h7-10,13-15H,1-6H3
InChIKey
QDBNJOWZEBIAFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
112.86
TPSA
9.23

LogP / Solubility

WLOGP
7.81
MLOGP
6.91
XLogP3
7.81
Consensus LogP
7.51
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.53

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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