CAS 131981-75-4 1-(4-BROMOPHENYL)-2-NITROPROPENE molecular structure

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CAS RN: 131981-75-4

1-(4-BROMOPHENYL)-2-NITROPROPENE

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Product code: starshine_CAS131981-75-4
Purity/Analytical Methods: >99.0%

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131981-75-4 / 1-bromo-4-[(E)-2-nitroprop-1-enyl]benzene

Standard CAS: 131981-75-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

131981-75-4

Multi CAS

Molecular Formula

C9H8BrNO2

Molecular Weight

242.070000

Exact Mass

240.973840

SMILES

C/C(=C\C1=CC=C(C=C1)Br)/[N+](=O)[O-]

InChI

InChI=1S/C9H8BrNO2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-6H,1H3/b7-6+

InChIKey

YHCYQNXJXRRFFM-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.11

Rotatable bonds

H-bond acceptors

Molar refractivity

54.79

TPSA

43.14

LogP / Solubility

WLOGP

3.09

MLOGP

2.72

XLogP3

3.2

Consensus LogP

Log S (ESOL)

-3.49

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.77

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.04

Class (SILICOS-IT)

Slightly 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)

-2.01

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)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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 (100%): 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