CAS RN: 889996-53-6
4-Benzofuran-2-yl-2,4-dioxo-butyric acid methyl ester
- Product code: SSC-200778
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 | Beijing | Inquiry |
889996-53-6 / methyl 4-(1-benzofuran-2-yl)-2,4-dioxobutanoate
Basic Information
CAS
889996-53-6
Multi CAS
Yes
Molecular Formula
C13H10O5
Molecular Weight
246.210000
Exact Mass
246.052823
InChI
InChI=1S/C13H10O5/c1-17-13(16)10(15)7-9(14)12-6-8-4-2-3-5-11(8)18-12/h2-6H,7H2,1H3
InChIKey
VNUSTDVJOALGND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
62.18
TPSA
73.58
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
2.2
Consensus LogP
1.83
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
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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