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CAS 2241198-36-5 6-Phenoxyisobenzofuran-1(3H)-one molecular structure lightbox
CAS RN: 2241198-36-5

6-Phenoxyisobenzofuran-1(3H)-one

  • Product code: SSC-109233
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2241198-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 4 In Stock Hong Kong Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

2241198-36-5 / 6-phenoxy-3H-2-benzofuran-1-one

Standard CAS: 2241198-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2241198-36-5
Multi CAS
No
Molecular Formula
C14H10O3
Molecular Weight
226.230000
Exact Mass
226.062994
SMILES
C1C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=O)O1
InChI
InChI=1S/C14H10O3/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2
InChIKey
HIEWMOHHIYYWCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.08
TPSA
35.53

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
2.3
Consensus LogP
2.74
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.86

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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