CAS RN: 17878-44-3
(4-BROMOPHENOXY)TRIMETHYLSILANE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS17878-44-3
- Purity/Analytical Methods: >99.0%
17878-44-3 / (4-bromophenoxy)-trimethylsilane
Basic Information
CAS
17878-44-3
Multi CAS
No
Molecular Formula
C9H13BrOSi
Molecular Weight
245.190000
Exact Mass
243.991900
SMILES
C[Si](C)(C)OC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H13BrOSi/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7H,1-3H3
InChIKey
HWKPTBHJWBSOOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.12
TPSA
9.23
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
3.66
Consensus LogP
3.52
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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