CAS RN: 1754-47-8
DIOCTYL PHENYLPHOSPHONATE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS1754-47-8
- Purity/Analytical Methods: >99.0%
1754-47-8 / dioctoxyphosphorylbenzene
Basic Information
CAS
1754-47-8
Multi CAS
No
Molecular Formula
C22H39O3P
Molecular Weight
382.500000
Exact Mass
382.263682
SMILES
CCCCCCCCOP(=O)(C1=CC=CC=C1)OCCCCCCCC
InChI
InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3
InChIKey
HAKMAMKAFTZXOZ-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless or pale yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
112.34
TPSA
35.53
LogP / Solubility
WLOGP
7.26
MLOGP
6.41
XLogP3
7.9
Consensus LogP
7.19
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
5,5-dimethyl-1,3,2$l^{6}-dioxathiane-2,2-dione
- CAS RN: 1755-97-1
- Product Code: SSC-077006
-
-
1H-pyrrole-2,5-dicarboxylic acid dimethyl ester
- CAS RN: 1757-29-5
- Product Code: SSC-077056
-
5-chloro-1H-Pyrrole-2-carboxylic acid Methyl ester
- CAS RN: 1757-31-9
- Product Code: SSC-077057
-
