CAS 19182-96-8 2-ALLYL-4-NITROPHENOL molecular structure

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CAS RN: 19182-96-8

2-ALLYL-4-NITROPHENOL

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Product code: starshine_CAS19182-96-8
Purity/Analytical Methods: >99.0%

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19182-96-8 / 4-nitro-2-prop-2-enylphenol

Standard CAS: 19182-96-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

19182-96-8

Multi CAS

Molecular Formula

C9H9NO3

Molecular Weight

179.170000

Exact Mass

179.058243

SMILES

C=CCC1=C(C=CC(=C1)[N+](=O)[O-])O

InChI

InChI=1S/C9H9NO3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2,4-6,11H,1,3H2

InChIKey

CTLDTPXQBNNIPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.11

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

48.66

TPSA

63.37

LogP / Solubility

WLOGP

2.03

MLOGP

1.78

XLogP3

2.5

Consensus LogP

2.1

Log S (ESOL)

-2.37

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.49

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.87

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)

-2.37

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

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