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CAS 25739-23-5 4-PHENYLETHYNYL-BENZOIC ACID molecular structure lightbox
CAS RN: 25739-23-5

4-PHENYLETHYNYL-BENZOIC ACID

  • Product code: SSC-122224
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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: ＞97%
  • 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 25739-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

25739-23-5 / 4-(2-phenylethynyl)benzoic acid

Standard CAS: 25739-23-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25739-23-5
Multi CAS
No
Molecular Formula
C15H10O2
Molecular Weight
222.240000
Exact Mass
222.068080
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)
InChIKey
OGZUGPOTBGMCLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.82
TPSA
37.3

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
3.5
Consensus LogP
2.91
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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