CAS 10147-70-3 ALPHA-CHLORO-2-NITROACETANILIDE molecular structure

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CAS RN: 10147-70-3

ALPHA-CHLORO-2-NITROACETANILIDE

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10147-70-3 / 2-chloro-N-(2-nitrophenyl)acetamide

2-chloro-N-(2-nitrophenyl)acetamide | N-(2-nitrophenyl)-2-chloroacetamide | RefChem:470055

Standard CAS: 10147-70-3 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10147-70-3

Multi CAS

Yes

Molecular Formula

C8H7ClN2O3

Molecular Weight

214.600000

Exact Mass

214.014520

SMILES

C1=CC=C(C(=C1)NC(=O)CCl)[N+](=O)[O-]

InChI

InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-3-1-2-4-7(6)11(13)14/h1-4H,5H2,(H,10,12)

InChIKey

XXWVCPLQFJVURO-UHFFFAOYSA-N

Synonyms

2-chloro-N-(2-nitrophenyl)acetamide N-(2-nitrophenyl)-2-chloroacetamide RefChem:470055 680-976-8 Alpha-Chloro-2-Nitroacetanilide

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

52.45

TPSA

72.24

LogP / Solubility

WLOGP

1.77

MLOGP

1.56

XLogP3

1.6

Consensus LogP

1.64

Log S (ESOL)

-2.41

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.6

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.89

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.77

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501