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CAS 1351279-73-6 1,1,2,2-Tetra(4-carboxylphenyl)ethylene molecular structure lightbox
CAS RN: 1351279-73-6

1,1,2,2-Tetra(4-carboxylphenyl)ethylene

  • Product code: SSC-043060
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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 1351279-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1351279-73-6 / 4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid

Standard CAS: 1351279-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351279-73-6
Multi CAS
No
Molecular Formula
C30H20O8
Molecular Weight
508.500000
Exact Mass
508.115818
SMILES
C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C30H20O8/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKey
MPYOMTPWHUPLKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
138.62
TPSA
149.2

LogP / Solubility

WLOGP
5.49
MLOGP
4.87
XLogP3
6.1
Consensus LogP
5.49
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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