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CAS 57125-49-2 4-Cyano-4′-dodecylbiphenyl molecular structure lightbox
CAS RN: 57125-49-2

4-Cyano-4′-dodecylbiphenyl

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250727 1g In stock Shanghai, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 1g In stock Inquiry
Batchno.20250528 25g Out of stock Inquiry
Batchno.20260316 5g In stock Inquiry
  • Product code: ICTC3239
  • Purity/Analytical Methods: >97.0%(GC)
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57125-49-2 / 4-(4-dodecylphenyl)benzonitrile

Standard CAS: 57125-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57125-49-2
Multi CAS
Yes
Molecular Formula
C25H33N
Molecular Weight
347.500000
Exact Mass
347.261300
InChI
InChI=1S/C25H33N/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-17-24(18-14-22)25-19-15-23(21-26)16-20-25/h13-20H,2-12H2,1H3
InChIKey
YTXPODSLSFRTBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
112.14
TPSA
23.79

LogP / Solubility

WLOGP
7.69
MLOGP
6.78
XLogP3
9.5
Consensus LogP
7.99
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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