CAS RN: 18291-80-0
Trimethylsilyl Bromoacetate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTB1578
- Purity/Analytical Methods: >97.0%(GC)
18291-80-0 / trimethylsilyl 2-bromoacetate
Basic Information
CAS
18291-80-0
Multi CAS
No
Molecular Formula
C5H11BrO2Si
Molecular Weight
211.130000
Exact Mass
209.971170
SMILES
C[Si](C)(C)OC(=O)CBr
InChI
InChI=1S/C5H11BrO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3
InChIKey
ZCHHFMWUDHXPFN-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.23
TPSA
26.3
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.76
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)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501
