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CAS 53391-75-6 3,6-dichloro-7-hydroxy-4-methyl-2H-chromen-2-one molecular structure lightbox
CAS RN: 53391-75-6

3,6-dichloro-7-hydroxy-4-methyl-2H-chromen-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53391-75-6
  • Purity/Analytical Methods: >99.0%
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53391-75-6 / 3,6-dichloro-7-hydroxy-4-methylchromen-2-one

Standard CAS: 53391-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53391-75-6
Multi CAS
No
Molecular Formula
C10H6CL2O3
Molecular Weight
245.060000
Exact Mass
243.969399
InChI
InChI=1S/C10H6Cl2O3/c1-4-5-2-6(11)7(13)3-8(5)15-10(14)9(4)12/h2-3,13H,1H3
InChIKey
WQILGAJTSFVYMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.91
TPSA
50.44

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.9
Consensus LogP
2.92
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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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