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CAS 188975-47-5 DiMethyl 2-(2-Fluoro-4-nitrophenyl)Malonate molecular structure lightbox
CAS RN: 188975-47-5

DiMethyl 2-(2-Fluoro-4-nitrophenyl)Malonate

  • Product code: SSC-088060
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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 188975-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

188975-47-5 / dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate

Standard CAS: 188975-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188975-47-5
Multi CAS
No
Molecular Formula
C11H10FNO6
Molecular Weight
271.200000
Exact Mass
271.049215
SMILES
COC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])F)C(=O)OC
InChI
InChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12/h3-5,9H,1-2H3
InChIKey
MZYCNIFZHNVGKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
59.83
TPSA
95.74

LogP / Solubility

WLOGP
1.16
MLOGP
1.03
XLogP3
1.8
Consensus LogP
1.33
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

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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