CAS RN: 2326068-11-3
Benzeneacetic acid, 4-fluoro-2-(methoxycarbonyl)-, methyl ester
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-112933
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2326068-11-3 / methyl 5-fluoro-2-(2-methoxy-2-oxoethyl)benzoate
Basic Information
CAS
2326068-11-3
Multi CAS
No
Molecular Formula
C11H11FO4
Molecular Weight
226.200000
Exact Mass
226.064137
SMILES
COC(=O)CC1=C(C=C(C=C1)F)C(=O)OC
InChI
InChI=1S/C11H11FO4/c1-15-10(13)5-7-3-4-8(12)6-9(7)11(14)16-2/h3-4,6H,5H2,1-2H3
InChIKey
MFNMAVPCIBTFRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.46
TPSA
52.6
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1.7
Consensus LogP
1.4
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-3.16
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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![CAS 2326428-25-3 1-Piperidinecarboxylic acid, 4-[[5-methyl-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-, 1-[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]-3-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2326428-25-3.gif)
