CAS RN: 168274-89-3
trans-4-(4′-propylcyclohexyl)phenyl acrylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250217 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS168274-89-3
- Purity/Analytical Methods: >99.0%
168274-89-3 / [4-(4-propylcyclohexyl)phenyl] prop-2-enoate
Basic Information
CAS
168274-89-3
Multi CAS
No
Molecular Formula
C18H24O2
Molecular Weight
272.400000
Exact Mass
272.177630
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C=C
InChI
InChI=1S/C18H24O2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2/h4,10-15H,2-3,5-9H2,1H3
InChIKey
QEVDSQAQCWMYKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
81.88
TPSA
26.3
LogP / Solubility
WLOGP
4.85
MLOGP
4.28
XLogP3
6.1
Consensus LogP
5.08
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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