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CAS 4175-37-5 4-octyl-N-phenylaniline molecular structure lightbox
CAS RN: 4175-37-5

4-octyl-N-phenylaniline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260531 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4175-37-5
  • Purity/Analytical Methods: >99.0%
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4175-37-5 / 4-octyl-N-phenylaniline

Standard CAS: 4175-37-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4175-37-5
Multi CAS
No
Molecular Formula
C20H27N
Molecular Weight
281.400000
Exact Mass
281.214350
InChI
InChI=1S/C20H27N/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19/h7,9-10,12-17,21H,2-6,8,11H2,1H3
InChIKey
DMLLDZGHGNLZNW-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
93.25
TPSA
12.03

LogP / Solubility

WLOGP
6.33
MLOGP
5.58
XLogP3
8.1
Consensus LogP
6.67
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.06

Drug-likeness / Medicinal Chemistry

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

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