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CAS 1385694-65-4 METHYL 1-(3,4-DIMETHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE molecular structure lightbox
CAS RN: 1385694-65-4

METHYL 1-(3,4-DIMETHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE

  • Product code: SSC-048558
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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 1385694-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1385694-65-4 / methyl 1-(3,4-dimethoxyphenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-65-4
Multi CAS
No
Molecular Formula
C16H20O5
Molecular Weight
292.330000
Exact Mass
292.131074
SMILES
COC1=C(C=C(C=C1)C2(CCC(=O)CC2)C(=O)OC)OC
InChI
InChI=1S/C16H20O5/c1-19-13-5-4-11(10-14(13)20-2)16(15(18)21-3)8-6-12(17)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKey
HRWVXFSEWPFWNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
76.72
TPSA
61.83

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.9

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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