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CAS 1385694-75-6 Methyl 1-(3-Fluoro-4-methoxyphenyl)-4-oxocyclohexanecarboxylate molecular structure lightbox
CAS RN: 1385694-75-6

Methyl 1-(3-Fluoro-4-methoxyphenyl)-4-oxocyclohexanecarboxylate

  • Product code: SSC-048567
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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 1385694-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1385694-75-6 / methyl 1-(3-fluoro-4-methoxyphenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-75-6
Multi CAS
No
Molecular Formula
C15H17FO4
Molecular Weight
280.290000
Exact Mass
280.111087
SMILES
COC1=C(C=C(C=C1)C2(CCC(=O)CC2)C(=O)OC)F
InChI
InChI=1S/C15H17FO4/c1-19-13-4-3-10(9-12(13)16)15(14(18)20-2)7-5-11(17)6-8-15/h3-4,9H,5-8H2,1-2H3
InChIKey
FLTXTEIESIXFRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.12
TPSA
52.6

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
1.8
Consensus LogP
2.1
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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