![CAS 252336-82-6 8-(2-FLUORO-4-NITROPHENYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7845189.gif)
CAS RN: 252336-82-6
8-(2-FLUORO-4-NITROPHENYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS252336-82-6
- Purity/Analytical Methods: >99.0%
252336-82-6 / 8-(2-fluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
Basic Information
CAS
252336-82-6
Multi CAS
No
Molecular Formula
C13H15FN2O4
Molecular Weight
282.270000
Exact Mass
282.101585
SMILES
C1CN(CCC12OCCO2)C3=C(C=C(C=C3)[N+](=O)[O-])F
InChI
InChI=1S/C13H15FN2O4/c14-11-9-10(16(17)18)1-2-12(11)15-5-3-13(4-6-15)19-7-8-20-13/h1-2,9H,3-8H2
InChIKey
XAJNIEIAXJLLRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
69.14
TPSA
64.84
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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