CAS RN: 41873-74-9
p-Tolyl Crotonate
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.20250607 | 25ml / 100ml | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTC0866
- Purity/Analytical Methods: >55.0%(GC)
41873-74-9 / (4-methylphenyl) but-2-enoate
Basic Information
CAS
41873-74-9
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h3-8H,1-2H3
InChIKey
FGJQFRNEXKYBQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.63
TPSA
26.3
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.04
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
