![CAS 721968-86-1 Benzenemethanamine, 4-[2-(trimethylsilyl)ethynyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/721968-86-1.gif)
CAS RN: 721968-86-1
Benzenemethanamine, 4-[2-(trimethylsilyl)ethynyl]-
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS721968-86-1
- Purity/Analytical Methods: >99.0%
721968-86-1 / [4-(2-trimethylsilylethynyl)phenyl]methanamine
Basic Information
CAS
721968-86-1
Multi CAS
No
Molecular Formula
C12H17NSi
Molecular Weight
203.350000
Exact Mass
203.113026
InChI
InChI=1S/C12H17NSi/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11/h4-7H,10,13H2,1-3H3
InChIKey
PRIMLIQJCZQUST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.56
TPSA
26.02
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.37
Consensus LogP
2.28
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately 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)
-2.27
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
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