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CAS 65840-68-8 4-CHLORO-3-ETHOXY-BUT-2-ENOIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 65840-68-8

4-CHLORO-3-ETHOXY-BUT-2-ENOIC ACID ETHYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS65840-68-8
  • Purity/Analytical Methods: >99.0%
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65840-68-8 / ethyl 4-chloro-3-ethoxybut-2-enoate

Standard CAS: 65840-68-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65840-68-8
Multi CAS
Yes
Molecular Formula
C8H13CLO3
Molecular Weight
192.640000
Exact Mass
192.055322
InChI
InChI=1S/C8H13ClO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3/b7-5+
InChIKey
ZKGUZFGSTHDYQQ-FNORWQNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
47.06
TPSA
35.53

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.68

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

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