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CAS 217077-89-9 Benzoic acid, 4,4′-(1,4-phenylenedi-2,1-ethynediyl)bis- molecular structure lightbox
CAS RN: 217077-89-9

Benzoic acid, 4,4′-(1,4-phenylenedi-2,1-ethynediyl)bis-

Product Availability

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 1g In stock Inquiry
Batchno.20260208 250mg In stock Inquiry
Batchno.20251215 50mg In stock Inquiry
Batchno.20250109 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 100mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250108 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20251209 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260221 5g In stock Shanghai Inquiry
  • Product code: SSC-104547
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 217077-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 4 In Stock Shanghai Inquiry

217077-89-9 / 4-[2-[4-[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid

Standard CAS: 217077-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217077-89-9
Multi CAS
No
Molecular Formula
C24H14O4
Molecular Weight
366.400000
Exact Mass
366.089209
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)C(=O)O)C#CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H14O4/c25-23(26)21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(16-12-20)24(27)28/h1-4,9-16H,(H,25,26)(H,27,28)
InChIKey
PBSHZURLUZZSFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.2
TPSA
74.6

LogP / Solubility

WLOGP
3.88
MLOGP
3.44
XLogP3
5
Consensus LogP
4.11
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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