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CAS 1239602-35-7 4′,4”’,4””’-nitrilotris(([1,1′-biphenyl]-4-carboxylic acid)) molecular structure lightbox
CAS RN: 1239602-35-7

4′,4”’,4””’-nitrilotris(([1,1′-biphenyl]-4-carboxylic acid))

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260426 100mg / 250mg / 500mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: SSC-027602
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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: ≥98%
  • 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 1239602-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

1239602-35-7 / 4-[4-[4-(4-carboxyphenyl)-N-[4-(4-carboxyphenyl)phenyl]anilino]phenyl]benzoic acid

Standard CAS: 1239602-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239602-35-7
Multi CAS
No
Molecular Formula
C39H27NO6
Molecular Weight
605.600000
Exact Mass
605.183838
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C39H27NO6/c41-37(42)31-7-1-25(2-8-31)28-13-19-34(20-14-28)40(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(43)44)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(45)46/h1-24H,(H,41,42)(H,43,44)(H,45,46)
InChIKey
NWYGETXZXGDGKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
36
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
178.31
TPSA
115.14

LogP / Solubility

WLOGP
9.25
MLOGP
8.19
XLogP3
8.6
Consensus LogP
8.68
Log S (ESOL)
-9.41
Class (ESOL)
Insoluble
Log S (Ali)
-11.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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