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CAS 121303-77-3 (5-Fluoro-2-nitro-phenyl)-acetic acid ethyl ester molecular structure lightbox
CAS RN: 121303-77-3

(5-Fluoro-2-nitro-phenyl)-acetic acid ethyl ester

  • Product code: SSC-023190
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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 121303-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

121303-77-3 / ethyl 2-(5-fluoro-2-nitrophenyl)acetate

ethyl 2-(5-fluoro-2-nitrophenyl)acetate | (5-Fluoro-2-nitro-phenyl)-acetic acid ethyl ester | MFCD23378808

Standard CAS: 121303-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121303-77-3
Multi CAS
No
Molecular Formula
C10H10FNO4
Molecular Weight
227.190000
Exact Mass
227.059386
SMILES
CCOC(=O)CC1=C(C=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C10H10FNO4/c1-2-16-10(13)6-7-5-8(11)3-4-9(7)12(14)15/h3-5H,2,6H2,1H3
InChIKey
LCFNDAZGQHXNRA-UHFFFAOYSA-N
Synonyms
ethyl 2-(5-fluoro-2-nitrophenyl)acetate (5-Fluoro-2-nitro-phenyl)-acetic acid ethyl ester MFCD23378808 SCHEMBL10473975 LCFNDAZGQHXNRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.39
TPSA
69.44

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
2
Consensus LogP
1.82
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.8

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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