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CAS 173992-05-7 5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran molecular structure lightbox
CAS RN: 173992-05-7

5-Acetyl-6-hydroxy-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_CAS173992-05-7
  • Purity/Analytical Methods: >99.0%
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173992-05-7 / 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone

Standard CAS: 173992-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173992-05-7
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
CC(=O)C1=C(C=C2C(=C1)C=C(O2)C(C)(C)O)O
InChI
InChI=1S/C13H14O4/c1-7(14)9-4-8-5-12(13(2,3)16)17-11(8)6-10(9)15/h4-6,15-16H,1-3H3
InChIKey
KIMYVHHWVJXJAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.13
TPSA
70.67

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
1.9
Consensus LogP
2.24
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.33

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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