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CAS 680211-90-9 DIETHYL 2-(4-CHLORO-2-FLUOROPHENYL)MALONATE molecular structure lightbox
CAS RN: 680211-90-9

DIETHYL 2-(4-CHLORO-2-FLUOROPHENYL)MALONATE

  • Product code: SSC-177758
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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 680211-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

680211-90-9 / diethyl 2-(4-chloro-2-fluorophenyl)propanedioate

Standard CAS: 680211-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
680211-90-9
Multi CAS
No
Molecular Formula
C13H14CLFO4
Molecular Weight
288.700000
Exact Mass
288.056465
InChI
InChI=1S/C13H14ClFO4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4H2,1-2H3
InChIKey
GIIOUPXFNIJXSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
67.42
TPSA
52.6

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3.3
Consensus LogP
2.79
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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