CAS RN: 1562777-29-0
Benzoic acid, 4,4′-(9,10-anthracenediyldi-2,1-ethynediyl)bis-
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260317 | 100mg | In stock | Shanghai, Shenzhen, Wuhan | Inquiry |
| Batchno.20250625 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20250602 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20250302 | 1g | In stock | Shanghai, Tianjin, Chengdu | Inquiry |
| Batchno.20250509 | 250mg | In stock | Shanghai, Tianjin, Chengdu | Inquiry |
| Batchno.20251007 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1562777-29-0
- Purity/Analytical Methods: >99.0%
1562777-29-0 / 4-[2-[10-[2-(4-carboxyphenyl)ethynyl]anthracen-9-yl]ethynyl]benzoic acid
Basic Information
CAS
1562777-29-0
Multi CAS
No
Molecular Formula
C32H18O4
Molecular Weight
466.500000
Exact Mass
466.120509
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#CC4=CC=C(C=C4)C(=O)O)C#CC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C32H18O4/c33-31(34)23-15-9-21(10-16-23)13-19-29-25-5-1-2-6-26(25)30(28-8-4-3-7-27(28)29)20-14-22-11-17-24(18-12-22)32(35)36/h1-12,15-18H,(H,33,34)(H,35,36)
InChIKey
MPEUYAFVSNLHNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
140.22
TPSA
74.6
LogP / Solubility
WLOGP
6.19
MLOGP
5.48
XLogP3
7.5
Consensus LogP
6.39
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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