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CAS 80741-44-2 2-[(Diphenylmethylene)amino]-4-methyl-4-pentenoic acid ethyl ester molecular structure lightbox
CAS RN: 80741-44-2

2-[(Diphenylmethylene)amino]-4-methyl-4-pentenoic acid ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS80741-44-2
  • Purity/Analytical Methods: >99.0%
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80741-44-2 / ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate

Standard CAS: 80741-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80741-44-2
Multi CAS
No
Molecular Formula
C21H23NO2
Molecular Weight
321.400000
Exact Mass
321.172879
InChI
InChI=1S/C21H23NO2/c1-4-24-21(23)19(15-16(2)3)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,2,4,15H2,1,3H3
InChIKey
CFNAHFDKBOHIBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
98.38
TPSA
38.66

LogP / Solubility

WLOGP
4.42
MLOGP
3.91
XLogP3
5.6
Consensus LogP
4.64
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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