CAS RN: 5335-33-1
9-Anthraceneacrylic acid
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.20250908 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5335-33-1
- Purity/Analytical Methods: >99.0%
5335-33-1 / 3-anthracen-9-ylprop-2-enoic acid
Basic Information
CAS
5335-33-1
Multi CAS
Yes
Molecular Formula
C17H12O2
Molecular Weight
248.270000
Exact Mass
248.083730
InChI
InChI=1S/C17H12O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-11H,(H,18,19)/b10-9+
InChIKey
VQEMICCPCDGMGE-MDZDMXLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.12
TPSA
37.3
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
4.7
Consensus LogP
4.13
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33
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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