![CAS 1335220-63-7 3-(4-Chloro-2-fluorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12686911.gif)
CAS RN: 1335220-63-7
3-(4-Chloro-2-fluorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 500mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1335220-63-7
- Purity/Analytical Methods: >99.0%
1335220-63-7 / 3-(4-chloro-2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Basic Information
CAS
1335220-63-7
Multi CAS
No
Molecular Formula
C13H14ClFN2O2
Molecular Weight
284.710000
Exact Mass
284.072784
SMILES
C1CNCCC12CN(C(=O)O2)C3=C(C=C(C=C3)Cl)F
InChI
InChI=1S/C13H14ClFN2O2/c14-9-1-2-11(10(15)7-9)17-8-13(19-12(17)18)3-5-16-6-4-13/h1-2,7,16H,3-6,8H2
InChIKey
RIXHSADSVPAZOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.07
TPSA
41.57
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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