CAS 10273-84-4 (10-[(Acetyloxy)methyl]-9-anthryl)methyl acetate molecular structure

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CAS RN: 10273-84-4

(10-[(Acetyloxy)methyl]-9-anthryl)methyl acetate

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Product code: starshine_CAS10273-84-4
Purity/Analytical Methods: >99.0%

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10273-84-4 / [10-(acetyloxymethyl)anthracen-9-yl]methyl acetate

ACETIC ACID 10-ACETOXYMETHYL-ANTHRACEN-9-YLMETHYL ESTER | RefChem:551884 | 682-982-6

Standard CAS: 10273-84-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10273-84-4

Multi CAS

Molecular Formula

C20H18O4

Molecular Weight

322.400000

Exact Mass

322.120509

SMILES

CC(=O)OCC1=C2C=CC=CC2=C(C3=CC=CC=C31)COC(=O)C

InChI

InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3

InChIKey

BVPQUFPFMVPKTA-UHFFFAOYSA-N

Synonyms

ACETIC ACID 10-ACETOXYMETHYL-ANTHRACEN-9-YLMETHYL ESTER RefChem:551884 682-982-6 Anthracene-9,10-diylbis(methylene) diacetate [10-(acetyloxymethyl)anthracen-9-yl]methyl acetate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.2

Rotatable bonds

H-bond acceptors

Molar refractivity

92.39

TPSA

52.6

LogP / Solubility

WLOGP

4.12

MLOGP

3.64

XLogP3

3.8

Consensus LogP

3.85

Log S (ESOL)

-4.6

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.18

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.65

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

Log Kp (skin permeation)

-1.76

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Environmental Hazard

Signal

Warning

GHS Hazard Statements

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P273, P391, and P501