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CAS 179011-37-1 ethyl 2,4-difluoro-5-nitrobenzoate molecular structure lightbox
CAS RN: 179011-37-1

ethyl 2,4-difluoro-5-nitrobenzoate

  • Product code: SSC-079731
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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 179011-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

179011-37-1 / ethyl 2,4-difluoro-5-nitrobenzoate

Standard CAS: 179011-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179011-37-1
Multi CAS
No
Molecular Formula
C9H7F2NO4
Molecular Weight
231.150000
Exact Mass
231.034314
SMILES
CCOC(=O)C1=CC(=C(C=C1F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H7F2NO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
InChIKey
HKGIEPXOWGJFCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
48.97
TPSA
69.44

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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