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CAS 947-05-7 OXACYCLOTRIDECAN-2-ONE molecular structure lightbox
CAS RN: 947-05-7

OXACYCLOTRIDECAN-2-ONE

  • Product code: SSC-209844
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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: 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 947-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

947-05-7 / oxacyclotridecan-2-one

Standard CAS: 947-05-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
947-05-7
Multi CAS
Yes
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2
InChIKey
DQGSJTVMODPFBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
H-bond acceptors
2
Molar refractivity
57.13
TPSA
26.3

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
4.1
Consensus LogP
3.52
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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