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CAS 225115-48-0 METHYL 4-ACETOXYCUBANECARBOXYLATE molecular structure lightbox
CAS RN: 225115-48-0

METHYL 4-ACETOXYCUBANECARBOXYLATE

  • Product code: SSC-110086
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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: 0.1g, 0.25g, 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 225115-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

225115-48-0 / methyl 4-acetyloxycubane-1-carboxylate

Standard CAS: 225115-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
225115-48-0
Multi CAS
No
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
SMILES
CC(=O)OC12C3C4C1C5C2C3C45C(=O)OC
InChI
InChI=1S/C12H12O4/c1-3(13)16-12-7-4-8(12)6-9(12)5(7)11(4,6)10(14)15-2/h4-9H,1-2H3
InChIKey
ZFGKBVQZBNRNDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.89
TPSA
52.6

LogP / Solubility

WLOGP
0.21
MLOGP
0.19
XLogP3
0.1
Consensus LogP
0.17
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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