CAS 130566-58-4 Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]- molecular structure

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CAS RN: 130566-58-4

Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-

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Batchno.20260110	100mg / 250mg / 1g	Confirm by inquiry	Shanghai	Inquiry

Product code: starshine_CAS130566-58-4
Purity/Analytical Methods: >99.0%

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130566-58-4 / 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoic acid

Standard CAS: 130566-58-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

130566-58-4

Multi CAS

Molecular Formula

C21H23NO4

Molecular Weight

353.400000

Exact Mass

353.162708

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H23NO4/c23-20(18-6-2-3-7-19(18)21(24)25)16-8-10-17(11-9-16)26-15-14-22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-15H2,(H,24,25)

InChIKey

GCJCKBKILAIZKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

99.06

TPSA

66.84

LogP / Solubility

WLOGP

3.48

MLOGP

3.08

XLogP3

1.4

Consensus LogP

2.65

Log S (ESOL)

-4.1

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.97

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.69

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.4

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501