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CAS 260246-17-1 3-(3-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 260246-17-1

3-(3-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER

  • Product code: SSC-122840
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 260246-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

260246-17-1 / methyl 3-(4-fluorophenyl)-3-oxopropanoate

Standard CAS: 260246-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260246-17-1
Multi CAS
No
Molecular Formula
C10H9FO3
Molecular Weight
196.170000
Exact Mass
196.053572
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3
InChIKey
SMVCLVGDGBKTMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.36
TPSA
43.37

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.8

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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