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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
21345-01-7 / 5-phenoxy-2-benzofuran-1,3-dione
Basic Information
CAS
21345-01-7
Multi CAS
No
Molecular Formula
C14H8O4
Molecular Weight
240.210000
Exact Mass
240.042259
SMILES
C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C14H8O4/c15-13-11-7-6-10(8-12(11)14(16)18-13)17-9-4-2-1-3-5-9/h1-8H
InChIKey
HDQBHDKNRKRCNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.7
TPSA
52.6
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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