CAS RN: 56453-88-4
(E)-3-(1-cyclohexenyl)prop-2-enoic 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.20250520 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS56453-88-4
- Purity/Analytical Methods: >99.0%
56453-88-4 / 3-(cyclohexen-1-yl)prop-2-enoic acid
Basic Information
CAS
56453-88-4
Multi CAS
Yes
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
InChI
InChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h4,6-7H,1-3,5H2,(H,10,11)/b7-6+
InChIKey
HTBJZZUJRAWYLX-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.33
TPSA
37.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.14
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
