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CAS 36405-17-1 4′-Butoxybenzylidene-4-cyanoaniline molecular structure lightbox
CAS RN: 36405-17-1

4′-Butoxybenzylidene-4-cyanoaniline

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260501 200mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTB0252
  • Purity/Analytical Methods: >98.0%(T)
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36405-17-1 / 4-[(4-butoxyphenyl)methylideneamino]benzonitrile

Standard CAS: 36405-17-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36405-17-1
Multi CAS
Yes
Molecular Formula
C18H18N2O
Molecular Weight
278.300000
Exact Mass
278.141913
InChI
InChI=1S/C18H18N2O/c1-2-3-12-21-18-10-6-16(7-11-18)14-20-17-8-4-15(13-19)5-9-17/h4-11,14H,2-3,12H2,1H3
InChIKey
JWLPZJPDDBBWQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
85.26
TPSA
45.38

LogP / Solubility

WLOGP
4.49
MLOGP
3.96
XLogP3
4.2
Consensus LogP
4.22
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23

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
2.5

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