![CAS 528587-70-4 (1S,5R)-1-(3-fluorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/528587-70-4.gif)
CAS RN: 528587-70-4
(1S,5R)-1-(3-fluorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
- Product code: SSC-160004
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: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
528587-70-4 / (1S,5R)-1-(3-fluorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
Basic Information
CAS
528587-70-4
Multi CAS
Yes
Molecular Formula
C11FH9O2
Molecular Weight
192.190000
Exact Mass
192.058658
InChI
InChI=1S/C11H9FO2/c12-9-3-1-2-7(4-9)11-5-8(11)6-14-10(11)13/h1-4,8H,5-6H2/t8-,11+/m0/s1
InChIKey
ZIGLZWUYYGXYOO-GZMMTYOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.14
TPSA
26.3
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
1.8
Consensus LogP
1.63
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.73
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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