CAS RN: 35835-94-0
Ethyltriphenylphosphonium acetate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS35835-94-0
- Purity/Analytical Methods: >99.0%
35835-94-0 / ethyl(triphenyl)phosphanium acetate
Basic Information
CAS
35835-94-0
Multi CAS
Yes
Molecular Formula
C22H23O2P
Molecular Weight
350.400000
Exact Mass
350.143567
InChI
InChI=1S/C20H20P.C2H4O2/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-2(3)4/h3-17H,2H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKey
HZZUMXSLPJFMCB-UHFFFAOYSA-M
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
106.37
TPSA
40.13
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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