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CAS 40682-54-0 ([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 40682-54-0

([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETIC ACID ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS40682-54-0
  • Purity/Analytical Methods: >99.0%
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40682-54-0 / ethyl 2-(benzylideneamino)acetate

Standard CAS: 40682-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40682-54-0
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
InChI
InChI=1S/C11H13NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKey
PRQUMJAKVLLZHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
55.54
TPSA
38.66

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.7

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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