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CAS 64165-99-7 5-Acetyl-2-(1-hydroxy-1-methylethyl)benzofuran molecular structure lightbox
CAS RN: 64165-99-7

5-Acetyl-2-(1-hydroxy-1-methylethyl)benzofuran

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS64165-99-7
  • Purity/Analytical Methods: >99.0%
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64165-99-7 / 1-[2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone

Standard CAS: 64165-99-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64165-99-7
Multi CAS
Yes
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
InChI
InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(16-11)13(2,3)15/h4-7,15H,1-3H3
InChIKey
JJKBKOOIAOIYSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.46
TPSA
50.44

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
1.7
Consensus LogP
2.36
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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