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CAS 1258012-29-1 4,4′,4”-(Benzene-1,3,5-triyltris(azanediyl))tribenzoic acid molecular structure lightbox
CAS RN: 1258012-29-1

4,4′,4”-(Benzene-1,3,5-triyltris(azanediyl))tribenzoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260219 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-031126
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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: ≥95%
  • 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 1258012-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1258012-29-1 / 4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid

Standard CAS: 1258012-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258012-29-1
Multi CAS
No
Molecular Formula
C27H21N3O6
Molecular Weight
483.500000
Exact Mass
483.143035
SMILES
C1=CC(=CC=C1C(=O)O)NC2=CC(=CC(=C2)NC3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H21N3O6/c31-25(32)16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(4-10-20)26(33)34)15-24(14-22)30-21-11-5-18(6-12-21)27(35)36/h1-15,28-30H,(H,31,32)(H,33,34)(H,35,36)
InChIKey
QPDKZYKUPNCXJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
136.49
TPSA
147.99

LogP / Solubility

WLOGP
6.01
MLOGP
5.32
XLogP3
5.1
Consensus LogP
5.48
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.87
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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