CAS RN: 134209-76-0
Methyl 2-Methyl-4-oxocyclohex-2-enecarboxylate, 97%(HPLC)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260305 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM926618
134209-76-0 / methyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
Basic Information
CAS
134209-76-0
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
CC1=CC(=O)CCC1C(=O)OC
InChI
InChI=1S/C9H12O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5,8H,3-4H2,1-2H3
InChIKey
AGOJIHXCXNTMPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.5
TPSA
43.37
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
0.4
Consensus LogP
0.81
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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