CAS RN: 185030-42-6
3-Fluoro-oxo-benzeneacetic acid methyl ester
- Product code: SSC-085583
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 | Shanghai | Inquiry |
185030-42-6 / methyl 2-(3-fluorophenyl)-2-oxoacetate
Basic Information
CAS
185030-42-6
Multi CAS
No
Molecular Formula
C9H7FO3
Molecular Weight
182.150000
Exact Mass
182.037922
SMILES
COC(=O)C(=O)C1=CC(=CC=C1)F
InChI
InChI=1S/C9H7FO3/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5H,1H3
InChIKey
IEKMIBLFPGDNMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.75
TPSA
43.37
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.8
Consensus LogP
1.34
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.99
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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