CAS RN: 263746-70-9
1,3-Benzenedicarboxaldehyde, 5-ethynyl- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS263746-70-9
- Purity/Analytical Methods: >99.0%
263746-70-9 / 5-ethynylbenzene-1,3-dicarbaldehyde
Basic Information
CAS
263746-70-9
Multi CAS
No
Molecular Formula
C10H6O2
Molecular Weight
158.150000
Exact Mass
158.036779
SMILES
C#CC1=CC(=CC(=C1)C=O)C=O
InChI
InChI=1S/C10H6O2/c1-2-8-3-9(6-11)5-10(4-8)7-12/h1,3-7H
InChIKey
BYZDVHVYWADRID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.15
TPSA
34.14
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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