![CAS 1713163-98-4 2-(2-Fluorophenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42698429.gif)
CAS RN: 1713163-98-4
2-(2-Fluorophenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250806 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1713163-98-4
- Purity/Analytical Methods: >99.0%
1713163-98-4 / 2-(2-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrochloride
Basic Information
CAS
1713163-98-4
Multi CAS
No
Molecular Formula
C13H15ClFN3O
Molecular Weight
283.730000
Exact Mass
283.088768
SMILES
C1CNCCC12C(=O)NC(=N2)C3=CC=CC=C3F.Cl
InChI
InChI=1S/C13H14FN3O.ClH/c14-10-4-2-1-3-9(10)11-16-12(18)13(17-11)5-7-15-8-6-13;/h1-4,15H,5-8H2,(H,16,17,18);1H
InChIKey
QAUKUGHWBSXPTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.16
TPSA
53.49
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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