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CAS 20895-41-4 6-Methyl-3(2H)-benzofuranone molecular structure lightbox
CAS RN: 20895-41-4

6-Methyl-3(2H)-benzofuranone

  • Product code: SSC-098335
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20895-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

20895-41-4 / 6-methyl-1-benzofuran-3-one

Standard CAS: 20895-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20895-41-4
Multi CAS
No
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
SMILES
CC1=CC2=C(C=C1)C(=O)CO2
InChI
InChI=1S/C9H8O2/c1-6-2-3-7-8(10)5-11-9(7)4-6/h2-4H,5H2,1H3
InChIKey
VHAUANQYMZUJPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
41
TPSA
26.3

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.8
Consensus LogP
1.58
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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