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CAS 80621-54-1 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 80621-54-1

5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS80621-54-1
  • Purity/Analytical Methods: >99.0%
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80621-54-1 / 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one

Standard CAS: 80621-54-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
80621-54-1
Multi CAS
No
Molecular Formula
C17H14O5
Molecular Weight
298.290000
Exact Mass
298.084124
InChI
InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
InChIKey
VQCXCCMCKDSXMQ-UHFFFAOYSA-N

Physical Properties

Melting Point
284 - 286 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.54
TPSA
79.9

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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