CAS RN: 1041374-16-6
5-Vinyl-1,3-Benzenedicarboxylic 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.20250819 | 100mg / 250mg / 1g / 5g / 10g | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
- Product code: starshine_CAS1041374-16-6
- Purity/Analytical Methods: >99.0%
1041374-16-6 / 5-ethenylbenzene-1,3-dicarboxylic acid
5-Vinylisophthalic acid | 5-ethenylbenzene-1,3-dicarboxylic acid | MFCD34179859
Basic Information
CAS
1041374-16-6
Multi CAS
No
Molecular Formula
C10H8O4
Molecular Weight
192.170000
Exact Mass
192.042259
SMILES
C=CC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O4/c1-2-6-3-7(9(11)12)5-8(4-6)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
InChIKey
RFRNGRYAJCOIAN-UHFFFAOYSA-N
Synonyms
5-Vinylisophthalic acid
5-ethenylbenzene-1,3-dicarboxylic acid
MFCD34179859
5-vinyl-1,3-benzenedicarboxylic acid
5-Vinylisophthalicacid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.45
TPSA
74.6
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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