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CAS 68937-41-7 Isopropylphenyl phosphate molecular structure lightbox
CAS RN: 68937-41-7

Isopropylphenyl phosphate

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  • Product code: starshine_CAS68937-41-7
  • Purity/Analytical Methods: >99.0%
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68937-41-7 / tris(4-propan-2-ylphenyl) phosphate

Standard CAS: 68937-41-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68937-41-7
Multi CAS
Yes
Molecular Formula
C27H33O4P
Molecular Weight
452.500000
Exact Mass
452.211647
InChI
InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3
InChIKey
ANVREEJNGJMLOV-UHFFFAOYSA-N

Physical Properties

Physical Description
Tris(4-isopropylphenyl)phosphate is a yellow waxy solid.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
131.08
TPSA
44.76

LogP / Solubility

WLOGP
8.7
MLOGP
7.69
XLogP3
7.4
Consensus LogP
7.93
Log S (ESOL)
-7.95
Class (ESOL)
Insoluble
Log S (Ali)
-9.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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