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CAS 118803-83-1 2,4,6-tris(4-carboxyphenoxy)-1,3,5-triazine molecular structure lightbox
CAS RN: 118803-83-1

2,4,6-tris(4-carboxyphenoxy)-1,3,5-triazine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250719 100mg Out of stock Inquiry
  • Product code: SSC-018916
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118803-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

118803-83-1 / 4-[[4,6-bis(4-carboxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzoic acid

4,4',4''-(1,3,5-Triazine-2,4,6-triyltris(oxy))tris(benzoic acid) | 4,4',4''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tris[benzoic acid] | RefChem:284397

Standard CAS: 118803-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118803-83-1
Multi CAS
No
Molecular Formula
C24H15N3O9
Molecular Weight
489.400000
Exact Mass
489.080829
SMILES
C1=CC(=CC=C1C(=O)O)OC2=NC(=NC(=N2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C24H15N3O9/c28-19(29)13-1-7-16(8-2-13)34-22-25-23(35-17-9-3-14(4-10-17)20(30)31)27-24(26-22)36-18-11-5-15(6-12-18)21(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
PVNSFMMAPGZJAU-UHFFFAOYSA-N
Synonyms
4,4',4''-(1,3,5-Triazine-2,4,6-triyltris(oxy))tris(benzoic acid) 4,4',4''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tris[benzoic acid] RefChem:284397 2,4,6-Tris(4-carboxyphenoxy)-1,3,5-triazine 4,4',4''-((1,3,5-Triazine-2,4,6-triyl)tris(oxy))tribenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
120.25
TPSA
178.26

LogP / Solubility

WLOGP
4.34
MLOGP
3.86
XLogP3
4.1
Consensus LogP
4.1
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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