CAS RN: 66644-68-6
ETHYL 3-METHYLBENZOYLFORMATE
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.20250703 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS66644-68-6
- Purity/Analytical Methods: >99.0%
66644-68-6 / ethyl 2-(3-methylphenyl)-2-oxoacetate
Basic Information
CAS
66644-68-6
Multi CAS
Yes
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKey
KSCQWCKUWIRNOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.14
TPSA
43.37
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
2.4
Consensus LogP
1.89
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.66
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
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