CAS RN: 2096-78-8
DIPHENYL(VINYL)PHOSPHINE OXIDE
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS2096-78-8
- Purity/Analytical Methods: >99.0%
2096-78-8 / [ethenyl(phenyl)phosphoryl]benzene
Basic Information
CAS
2096-78-8
Multi CAS
No
Molecular Formula
C14H13OP
Molecular Weight
228.230000
Exact Mass
228.070402
SMILES
C=CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C14H13OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H,1H2
InChIKey
CQCGPNRIAFVNBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.96
TPSA
17.07
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88
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
Customers Also Viewed
-
-
-
-
Boc-(R)-2-amino-2-(3-fluorophenyl)acetic acid
- CAS RN: 209680-91-1
- Product Code: SSC-099467
-
-
![CAS 20969-02-2 3-azabicyclo[3.2.1]octane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20969-02-2.gif)