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CAS 53464-72-5 8-(DIETHYLAMINO)OCTYL 3,4,5-TRIMETHOXYBENZOATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 53464-72-5

8-(DIETHYLAMINO)OCTYL 3,4,5-TRIMETHOXYBENZOATE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 1mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS53464-72-5
  • Purity/Analytical Methods: >99.0%
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53464-72-5 / diethyl-[8-(3,4,5-trimethoxybenzoyl)oxyoctyl]azanium chloride

Standard CAS: 53464-72-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53464-72-5
Multi CAS
Yes
Molecular Formula
C22H38CLNO5
Molecular Weight
432.000000
Exact Mass
431.243851
InChI
InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H
InChIKey
KFJZVXKPPQIYCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
15
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.99
TPSA
58.43

LogP / Solubility

WLOGP
0.14
MLOGP
0.15
XLogP3
0.14
Consensus LogP
0.14
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26

Drug-likeness / Medicinal Chemistry

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

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