CAS 14405-03-9 2-Chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide molecular structure

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CAS RN: 14405-03-9

2-Chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide

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Product code: starshine_CAS14405-03-9
Purity/Analytical Methods: >99.0%

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14405-03-9 / 2-chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide

Standard CAS: 14405-03-9 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

14405-03-9

Multi CAS

Molecular Formula

C15H10Cl3NO2

Molecular Weight

342.600000

Exact Mass

340.977712

SMILES

C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CCl)Cl

InChI

InChI=1S/C15H10Cl3NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)

InChIKey

VCBRYYAFVLDIHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.07

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

85.69

TPSA

46.17

LogP / Solubility

WLOGP

4.4

MLOGP

3.89

XLogP3

4.9

Consensus LogP

4.4

Log S (ESOL)

-4.9

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.55

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.02

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.68

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statement Codes

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501