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CAS 179064-49-4 1-(2-Fluorophenyl)-4-oxocyclohexanecarboxylic acid molecular structure lightbox
CAS RN: 179064-49-4

1-(2-Fluorophenyl)-4-oxocyclohexanecarboxylic acid

  • Product code: SSC-079784
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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 179064-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

179064-49-4 / 1-(2-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid

Standard CAS: 179064-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179064-49-4
Multi CAS
No
Molecular Formula
C13H13FO3
Molecular Weight
236.240000
Exact Mass
236.084872
SMILES
C1CC(CCC1=O)(C2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C13H13FO3/c14-11-4-2-1-3-10(11)13(12(16)17)7-5-9(15)6-8-13/h1-4H,5-8H2,(H,16,17)
InChIKey
ZSHLDJCZQFHYBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.19
TPSA
54.37

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
1.5
Consensus LogP
1.94
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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