[email protected]
CAS 125041-96-5 Ethyl 3-(2-Methoxy-4-methylphenyl)-3-oxopropanoate molecular structure lightbox
CAS RN: 125041-96-5

Ethyl 3-(2-Methoxy-4-methylphenyl)-3-oxopropanoate

  • Product code: SSC-029502
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 125041-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

125041-96-5 / ethyl 3-(2-methoxy-4-methylphenyl)-3-oxopropanoate

Standard CAS: 125041-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125041-96-5
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
SMILES
CCOC(=O)CC(=O)C1=C(C=C(C=C1)C)OC
InChI
InChI=1S/C13H16O4/c1-4-17-13(15)8-11(14)10-6-5-9(2)7-12(10)16-3/h5-7H,4,8H2,1-3H3
InChIKey
AKMGBYDEBKTTDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
63.31
TPSA
52.6

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us