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CAS 1242314-02-8 Methyl 4-oxo-1-(4-(trifluoromethyl)phenyl)cyclohexanecarboxylate molecular structure lightbox
CAS RN: 1242314-02-8

Methyl 4-oxo-1-(4-(trifluoromethyl)phenyl)cyclohexanecarboxylate

  • Product code: SSC-028104
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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 1242314-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1242314-02-8 / methyl 4-oxo-1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate

Standard CAS: 1242314-02-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242314-02-8
Multi CAS
No
Molecular Formula
C15H15F3O3
Molecular Weight
300.270000
Exact Mass
300.097329
SMILES
COC(=O)C1(CCC(=O)CC1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H15F3O3/c1-21-13(20)14(8-6-12(19)7-9-14)10-2-4-11(5-3-10)15(16,17)18/h2-5H,6-9H2,1H3
InChIKey
HBWPXROJSKQDGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.61
TPSA
43.37

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
2.6
Consensus LogP
2.91
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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