CAS RN: 263746-71-0
5-(4-Formyl-phenylethynyl)-benzene-1,3-dicarbaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251011 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS263746-71-0
- Purity/Analytical Methods: >99.0%
263746-71-0 / 5-[2-(4-formylphenyl)ethynyl]benzene-1,3-dicarbaldehyde
Basic Information
CAS
263746-71-0
Multi CAS
No
Molecular Formula
C17H10O3
Molecular Weight
262.260000
Exact Mass
262.062994
SMILES
C1=CC(=CC=C1C=O)C#CC2=CC(=CC(=C2)C=O)C=O
InChI
InChI=1S/C17H10O3/c18-10-14-4-1-13(2-5-14)3-6-15-7-16(11-19)9-17(8-15)12-20/h1-2,4-5,7-12H
InChIKey
BWASYAXPQQBPGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.03
TPSA
51.21
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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