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CAS 96847-52-8 (1R,5S)-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one molecular structure lightbox
CAS RN: 96847-52-8

(1R,5S)-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

  • Product code: SSC-212120
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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 96847-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

96847-52-8 / (1R,5S)-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

Standard CAS: 96847-52-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96847-52-8
Multi CAS
Yes
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
InChI
InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-,11+/m1/s1
InChIKey
WZGFIZUMKYUMRN-KOLCDFICSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.19
TPSA
26.3

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.7
Consensus LogP
1.51
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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