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CAS 18042-54-1 PHENYLTRIACETOXYSILANE molecular structure lightbox
CAS RN: 18042-54-1

PHENYLTRIACETOXYSILANE

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  • Product code: starshine_CAS18042-54-1
  • Purity/Analytical Methods: >99.0%
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18042-54-1 / [diacetyloxy(phenyl)silyl] acetate

Standard CAS: 18042-54-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18042-54-1
Multi CAS
No
Molecular Formula
C12H14O6Si
Molecular Weight
282.320000
Exact Mass
282.055965
SMILES
CC(=O)O[Si](C1=CC=CC=C1)(OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H14O6Si/c1-9(13)16-19(17-10(2)14,18-11(3)15)12-7-5-4-6-8-12/h4-8H,1-3H3
InChIKey
VLFKGWCMFMCFRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
67.13
TPSA
78.9

LogP / Solubility

WLOGP
0.52
MLOGP
0.47
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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