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CAS 1126430-96-3 ethyl 3-ethoxy-5-methylbenzoate molecular structure lightbox
CAS RN: 1126430-96-3

ethyl 3-ethoxy-5-methylbenzoate

  • Product code: SSC-012986
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1126430-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1126430-96-3 / ethyl 3-ethoxy-5-methylbenzoate

ethyl 3-ethoxy-5-methylbenzoate | MFCD28127990 | Ethyl3-Ethoxy-5-methylbenzoate

Standard CAS: 1126430-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126430-96-3
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CCOC1=CC(=CC(=C1)C(=O)OCC)C
InChI
InChI=1S/C12H16O3/c1-4-14-11-7-9(3)6-10(8-11)12(13)15-5-2/h6-8H,4-5H2,1-3H3
InChIKey
UHHDWCFLTNRJHS-UHFFFAOYSA-N
Synonyms
ethyl 3-ethoxy-5-methylbenzoate MFCD28127990 Ethyl3-Ethoxy-5-methylbenzoate Ethyl 3-(ethyloxy)-5-methylbenzoate SCHEMBL2259938

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
58.3
TPSA
35.53

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.17

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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