CAS 111770-82-2 3-(5-Bromo-2-pyridinyl)-2-propyn-1-ol molecular structure

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CAS RN: 111770-82-2

3-(5-Bromo-2-pyridinyl)-2-propyn-1-ol

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Product code: starshine_CAS111770-82-2
Purity/Analytical Methods: >99.0%

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111770-82-2 / 3-(5-bromo-2-pyridinyl)prop-2-yn-1-ol

3-(5-bromopyridin-2-yl)prop-2-yn-1-ol | RefChem:493682 | 864-830-2

Standard CAS: 111770-82-2 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

111770-82-2

Multi CAS

Molecular Formula

C8H6BrNO

Molecular Weight

212.040000

Exact Mass

210.963280

SMILES

C1=CC(=NC=C1Br)C#CCO

InChI

InChI=1S/C8H6BrNO/c9-7-3-4-8(10-6-7)2-1-5-11/h3-4,6,11H,5H2

InChIKey

HDNAKCCUGDNOSZ-UHFFFAOYSA-N

Synonyms

3-(5-bromopyridin-2-yl)prop-2-yn-1-ol RefChem:493682 864-830-2 3-(5-bromo-2-pyridinyl)-2-propyn-1-ol 3-(5-bromo-pyridin-2-yl)-prop-2-yn-1-ol

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

45.9

TPSA

33.12

LogP / Solubility

WLOGP

1.19

MLOGP

1.05

XLogP3

1.1

Consensus LogP

1.11

Log S (ESOL)

-2.31

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.16

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.02

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)

-3.17

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] 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