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CAS 78-31-9 p-Cresyl diphenyl phosphate. molecular structure lightbox
CAS RN: 78-31-9

p-Cresyl diphenyl phosphate.

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS78-31-9
  • Purity/Analytical Methods: >99.0%
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78-31-9 / (4-methylphenyl) diphenyl phosphate

Standard CAS: 78-31-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
78-31-9
Multi CAS
No
Molecular Formula
C19H17O4P
Molecular Weight
340.300000
Exact Mass
340.086446
InChI
InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3
InChIKey
OJUZRFGUKHQNJX-UHFFFAOYSA-N

Physical Properties

Melting Point
-40 °C
Density
1.208 g/cu cm at 25 °C
Physical Description
Isomeric mixture: Clear colorless liquid; [HSDB]
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
93.55
TPSA
44.76

LogP / Solubility

WLOGP
5.64
MLOGP
4.98
XLogP3
5
Consensus LogP
5.21
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
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
No
Log Kp (skin permeation)
-0.79

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
2.5

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