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CAS 118996-38-6 4,4′,4”-nitrilotribenzoic acid molecular structure lightbox
CAS RN: 118996-38-6

4,4′,4”-nitrilotribenzoic acid

Product Availability

Choose a grade to view its available package options.

8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250510 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260106 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250502 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20251009 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260601 1g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20251110 200mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250131 25g In stock Shanghai, Shandong Inquiry
Batchno.20250804 5g In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-019218
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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: 5g
  • 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 118996-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

118996-38-6 / 4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid

4,4',4''-nitrilotribenzoic acid | MFCD22123674 | 4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid

Standard CAS: 118996-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118996-38-6
Multi CAS
No
Molecular Formula
C21H15NO6
Molecular Weight
377.300000
Exact Mass
377.089937
SMILES
C1=CC(=CC=C1C(=O)O)N(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H15NO6/c23-19(24)13-1-7-16(8-2-13)22(17-9-3-14(4-10-17)20(25)26)18-11-5-15(6-12-18)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)
InChIKey
VEBUOOBGPZWCFE-UHFFFAOYSA-N
Synonyms
4,4',4''-nitrilotribenzoic acid MFCD22123674 4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid C21H15NO6 tris(4-carboxyphenyl)amine

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
102
TPSA
115.14

LogP / Solubility

WLOGP
4.25
MLOGP
3.76
XLogP3
3.7
Consensus LogP
3.9
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
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)
-2

Drug-likeness / Medicinal Chemistry

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

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