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CAS 1001-26-9 Ethyl 3-Ethoxyacrylate (cis- and trans- mixture) molecular structure lightbox
CAS RN: 1001-26-9

Ethyl 3-Ethoxyacrylate (cis- and trans- mixture)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260222 1ml / 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: ICTE0041
  • Purity/Analytical Methods: >98.0%(GC)
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1001-26-9 / ethyl 3-ethoxyprop-2-enoate

DTXSID10878994 | RefChem:1084858 | DTXCID001017016

Standard CAS: 1001-26-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001-26-9
Multi CAS
Yes
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
CCOC=CC(=O)OCC
InChI
InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3
InChIKey
ITQFPVUDTFABDH-UHFFFAOYSA-N
Synonyms
DTXSID10878994 RefChem:1084858 DTXCID001017016 1001-26-9 Ethyl 3-ethoxy-2-propenoate

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
37.4
TPSA
35.53

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.82

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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