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CAS 59558-23-5 N-OCTANOIC ACID P-TOLYL ESTER molecular structure lightbox
CAS RN: 59558-23-5

N-OCTANOIC ACID P-TOLYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS59558-23-5
  • Purity/Analytical Methods: >99.0%
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59558-23-5 / (4-methylphenyl) octanoate

Standard CAS: 59558-23-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
59558-23-5
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKey
ALRYNTSLFYRKGF-UHFFFAOYSA-N

Physical Properties

Density
0.952-0.960
Physical Description
Colourless oily liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
70.19
TPSA
26.3

LogP / Solubility

WLOGP
4.26
MLOGP
3.75
XLogP3
5
Consensus LogP
4.34
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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