CAS 10319-14-9 Disperse Yellow 64 molecular structure

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CAS RN: 10319-14-9

Disperse Yellow 64

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Product code: starshine_CAS10319-14-9
Purity/Analytical Methods: >99.0%

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10319-14-9 / 2-(4-bromo-3-hydroxyquinolin-2-yl)indene-1,3-dione

Disperse Yellow 64 | 1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)- | 2-(4-Bromo-3-hydroxy-2-quinolyl)-1H-indene-1,3(2H)-dione

Standard CAS: 10319-14-9 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10319-14-9

Multi CAS

Molecular Formula

C18H10BrNO3

Molecular Weight

368.200000

Exact Mass

366.984410

SMILES

C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=CC=CC=C4C(=C3O)Br

InChI

InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H

InChIKey

DVBLPJWQXDCAKU-UHFFFAOYSA-N

Synonyms

Disperse Yellow 64 1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)- 2-(4-Bromo-3-hydroxy-2-quinolyl)-1H-indene-1,3(2H)-dione RefChem:438604 602-351-0

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.06

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

88.95

TPSA

67.26

LogP / Solubility

WLOGP

3.87

MLOGP

3.42

XLogP3

3.7

Consensus LogP

3.66

Log S (ESOL)

-5.01

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.37

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.38

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.22

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

PAINS alerts

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

GHS Hazard Statements

Not Classified Reported as not meeting GHS hazard criteria by 2056 of 2072 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.