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CAS 40801-03-4 Methyl 2-(2-methoxyphenyl)-2-methylpropanoate molecular structure lightbox
CAS RN: 40801-03-4

Methyl 2-(2-methoxyphenyl)-2-methylpropanoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260531 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS40801-03-4
  • Purity/Analytical Methods: >99.0%
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40801-03-4 / methyl 2-(2-methoxyphenyl)-2-methylpropanoate

Standard CAS: 40801-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40801-03-4
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-12(2,11(13)15-4)9-7-5-6-8-10(9)14-3/h5-8H,1-4H3
InChIKey
ROEPKPWUNHTCOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.04
TPSA
35.53

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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