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CAS 50793-85-6 4-CYANOPHENYL 4-N-HEXYLBENZOATE molecular structure lightbox
CAS RN: 50793-85-6

4-CYANOPHENYL 4-N-HEXYLBENZOATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50793-85-6
  • Purity/Analytical Methods: >99.0%
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50793-85-6 / (4-cyanophenyl) 4-hexylbenzoate

Standard CAS: 50793-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50793-85-6
Multi CAS
No
Molecular Formula
C20H21NO2
Molecular Weight
307.400000
Exact Mass
307.157229
InChI
InChI=1S/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3
InChIKey
DEUWEGPRKHPNKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
90.4
TPSA
50.09

LogP / Solubility

WLOGP
4.9
MLOGP
4.33
XLogP3
6
Consensus LogP
5.08
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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)
-1.12

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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