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CAS 180287-02-9 Methyl 2-Fluoro-3-oxopentanoate molecular structure lightbox
CAS RN: 180287-02-9

Methyl 2-Fluoro-3-oxopentanoate

  • Product code: SSC-080710
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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: 1g
  • 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 180287-02-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

180287-02-9 / methyl 2-fluoro-3-oxopentanoate

Standard CAS: 180287-02-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180287-02-9
Multi CAS
No
Molecular Formula
C6H9FO3
Molecular Weight
148.130000
Exact Mass
148.053572
SMILES
CCC(=O)C(C(=O)OC)F
InChI
InChI=1S/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3
InChIKey
ZHQHSDROMAJDFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
32.21
TPSA
43.37

LogP / Solubility

WLOGP
0.48
MLOGP
0.41
XLogP3
0.9
Consensus LogP
0.6
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.29

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
2

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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