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CAS 10273-84-4 (10-[(Acetyloxy)methyl]-9-anthryl)methyl acetate molecular structure lightbox
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
No
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
24
Aromatic heavy atom count
14
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
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
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
1
Leadlikeness
No
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

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