![CAS 81787-62-4 Phenol, 2-[(trimethylsilyl)ethynyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81787-62-4.gif)
CAS RN: 81787-62-4
Phenol, 2-[(trimethylsilyl)ethynyl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS81787-62-4
- Purity/Analytical Methods: >99.0%
81787-62-4 / 2-(2-trimethylsilylethynyl)phenol
Basic Information
CAS
81787-62-4
Multi CAS
No
Molecular Formula
C11H14OSi
Molecular Weight
190.310000
Exact Mass
190.081392
InChI
InChI=1S/C11H14OSi/c1-13(2,3)9-8-10-6-4-5-7-11(10)12/h4-7,12H,1-3H3
InChIKey
JMIUUJJPWNOMBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.33
TPSA
20.23
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.62
Consensus LogP
2.52
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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