CAS RN: 829-85-6
Diphenylphosphine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD1020
- Purity/Analytical Methods: >90.0%(GC)
829-85-6 / diphenylphosphane
Basic Information
CAS
829-85-6
Multi CAS
Yes
Molecular Formula
C12H11P
Molecular Weight
186.190000
Exact Mass
186.059837
InChI
InChI=1S/C12H11P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChIKey
GPAYUJZHTULNBE-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear liquid with strong unpleasant odor; [Merck Index] Clear light yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
2
Molar refractivity
60.47
TPSA
0.0000
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
3
Consensus LogP
2.45
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
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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