CAS 139399-62-5 3-bromoquinolin-8-ol molecular structure

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CAS RN: 139399-62-5

3-bromoquinolin-8-ol

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Product code: starshine_CAS139399-62-5
Purity/Analytical Methods: >99.0%

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139399-62-5 / 3-bromoquinolin-8-ol

Standard CAS: 139399-62-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

139399-62-5

Multi CAS

Molecular Formula

C9H6BrNO

Molecular Weight

224.050000

Exact Mass

222.963280

SMILES

C1=CC2=CC(=CN=C2C(=C1)O)Br

InChI

InChI=1S/C9H6BrNO/c10-7-4-6-2-1-3-8(12)9(6)11-5-7/h1-5,12H

InChIKey

VYGIVXTVBNTOLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

51.11

TPSA

33.12

LogP / Solubility

WLOGP

2.7

MLOGP

2.38

XLogP3

2.7

Consensus LogP

2.59

Log S (ESOL)

-3.55

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.35

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.36

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.17

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501