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CAS 1233541-55-3 2-Ethoxy-4-fluorobenzoic acid molecular structure lightbox
CAS RN: 1233541-55-3

2-Ethoxy-4-fluorobenzoic acid

  • Product code: SSC-027062
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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 1233541-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1233541-55-3 / 2-ethoxy-4-fluorobenzoic acid

Standard CAS: 1233541-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233541-55-3
Multi CAS
No
Molecular Formula
C9H9FO3
Molecular Weight
184.160000
Exact Mass
184.053572
SMILES
CCOC1=C(C=CC(=C1)F)C(=O)O
InChI
InChI=1S/C9H9FO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
WHVUGPXBYGXZCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.53
TPSA
46.53

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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