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CAS 1384264-82-7 METHYL 1-(4-METHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE molecular structure lightbox
CAS RN: 1384264-82-7

METHYL 1-(4-METHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE

  • Product code: SSC-048397
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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 1384264-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1384264-82-7 / methyl 1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1384264-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384264-82-7
Multi CAS
No
Molecular Formula
C15H18O4
Molecular Weight
262.300000
Exact Mass
262.120509
SMILES
COC1=CC=C(C=C1)C2(CCC(=O)CC2)C(=O)OC
InChI
InChI=1S/C15H18O4/c1-18-13-5-3-11(4-6-13)15(14(17)19-2)9-7-12(16)8-10-15/h3-6H,7-10H2,1-2H3
InChIKey
BOXSSELYHYJYPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.16
TPSA
52.6

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
1.7
Consensus LogP
1.98
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.72

Drug-likeness / Medicinal Chemistry

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

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