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CAS 4151-51-3 Tris(4-isocyanatophenyl) thiophosphate molecular structure lightbox
CAS RN: 4151-51-3

Tris(4-isocyanatophenyl) thiophosphate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei, Chongqing Inquiry
  • Product code: starshine_CAS4151-51-3
  • Purity/Analytical Methods: >99.0%
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4151-51-3 / tris(4-isocyanatophenoxy)-sulfanylidene-lambda5-phosphane

Standard CAS: 4151-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4151-51-3
Multi CAS
Yes
Molecular Formula
C21H12N3O6PS
Molecular Weight
465.400000
Exact Mass
465.018443
InChI
InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
InChIKey
KGLSETWPYVUTQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
118.84
TPSA
115.98

LogP / Solubility

WLOGP
5.35
MLOGP
4.74
XLogP3
9.1
Consensus LogP
6.4
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

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

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