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CAS 59662-48-5 4-(4-Hexylphenyl)benzoic Acid molecular structure lightbox
CAS RN: 59662-48-5

4-(4-Hexylphenyl)benzoic Acid

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 1g In stock Inquiry
Batchno.20260115 25g Out of stock Inquiry
Batchno.20251127 5g In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: ICTH0711
  • Purity/Analytical Methods: >96.0%(GC)
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59662-48-5 / 4-(4-hexylphenyl)benzoic acid

Standard CAS: 59662-48-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59662-48-5
Multi CAS
Yes
Molecular Formula
C19H22O2
Molecular Weight
282.400000
Exact Mass
282.161980
InChI
InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21)
InChIKey
ROJCBWVSXWIGAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
86.68
TPSA
37.3

LogP / Solubility

WLOGP
5.17
MLOGP
4.56
XLogP3
6.7
Consensus LogP
5.48
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

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

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