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CAS 2640065-80-9 Ethyl 5-bromo-7-hydroxybenzofuran-3-carboxylate molecular structure lightbox
CAS RN: 2640065-80-9

Ethyl 5-bromo-7-hydroxybenzofuran-3-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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2640065-80-9 / ethyl 5-bromo-7-hydroxy-1-benzofuran-3-carboxylate

Ethyl 5-bromo-7-hydroxybenzofuran-3-carboxylate | SCHEMBL23218569

Standard CAS: 2640065-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2640065-80-9
Multi CAS
No
Molecular Formula
C11H9BRO4
Molecular Weight
285.090000
Exact Mass
283.968420
SMILES
CCOC(=O)C1=COC2=C1C=C(C=C2O)Br
InChI
InChI=1S/C11H9BrO4/c1-2-15-11(14)8-5-16-10-7(8)3-6(12)4-9(10)13/h3-5,13H,2H2,1H3
InChIKey
KYENOUBJSMYNNJ-UHFFFAOYSA-N
Synonyms
Ethyl 5-bromo-7-hydroxybenzofuran-3-carboxylate SCHEMBL23218569

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.54
TPSA
59.67

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-2.27

Drug-likeness / Medicinal Chemistry

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

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