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CAS 10387-49-2 7-ACETOXYCOUMARIN molecular structure lightbox
CAS RN: 10387-49-2

7-ACETOXYCOUMARIN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10387-49-2
  • Purity/Analytical Methods: >99.0%
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10387-49-2 / (2-oxochromen-7-yl) acetate

7-acetoxycoumarin | (2-oxochromen-7-yl) acetate | 2H-1-Benzopyran-2-one, 7-(acetyloxy)-

Standard CAS: 10387-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10387-49-2
Multi CAS
No
Molecular Formula
C11H8O4
Molecular Weight
204.180000
Exact Mass
204.042259
SMILES
CC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3
InChIKey
MGZOXZPZHVOXQB-UHFFFAOYSA-N
Synonyms
7-acetoxycoumarin (2-oxochromen-7-yl) acetate 2H-1-Benzopyran-2-one, 7-(acetyloxy)- 7-(Acetyloxy)-2H-1-benzopyran-2-one S8L7MG576C

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.79
TPSA
56.51

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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