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CAS 1089282-51-8 4-ethyl-5-fluoro-2-nitrophenol molecular structure lightbox
CAS RN: 1089282-51-8

4-ethyl-5-fluoro-2-nitrophenol

  • Product code: SSC-010125
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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: ≥97%
  • 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 1089282-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1089282-51-8 / 4-ethyl-5-fluoro-2-nitrophenol

4-ethyl-5-fluoro-2-nitrophenol | MFCD16658622 | SCHEMBL310541

Standard CAS: 1089282-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1089282-51-8
Multi CAS
No
Molecular Formula
C8H8FNO3
Molecular Weight
185.150000
Exact Mass
185.048821
SMILES
CCC1=CC(=C(C=C1F)O)[N+](=O)[O-]
InChI
InChI=1S/C8H8FNO3/c1-2-5-3-7(10(12)13)8(11)4-6(5)9/h3-4,11H,2H2,1H3
InChIKey
LKVUTLLMYSLBCI-UHFFFAOYSA-N
Synonyms
4-ethyl-5-fluoro-2-nitrophenol MFCD16658622 SCHEMBL310541 LKVUTLLMYSLBCI-UHFFFAOYSA-N 4-ethyl-5-fluoro-2-nitro-phenol

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.1
TPSA
63.37

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.8
Consensus LogP
2.19
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.43

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
1.5

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