CAS RN: 199611-76-2
METHYL 3-OXO-3-(3-FURANYL)PROPANOATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250226 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-093964
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
199611-76-2 / methyl 3-(furan-3-yl)-3-oxopropanoate
Basic Information
CAS
199611-76-2
Multi CAS
No
Molecular Formula
C8H8O4
Molecular Weight
168.150000
Exact Mass
168.042259
SMILES
COC(=O)CC(=O)C1=COC=C1
InChI
InChI=1S/C8H8O4/c1-11-8(10)4-7(9)6-2-3-12-5-6/h2-3,5H,4H2,1H3
InChIKey
GBODEJMBAWYFSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
39.67
TPSA
56.51
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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