![CAS 1779133-27-5 2-(4-Methoxyphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02698537.gif)
CAS RN: 1779133-27-5
2-(4-Methoxyphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride
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.20250506 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1779133-27-5
- Purity/Analytical Methods: >99.0%
1779133-27-5 / 2-(4-methoxyphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrochloride
Basic Information
CAS
1779133-27-5
Multi CAS
No
Molecular Formula
C14H18ClN3O2
Molecular Weight
295.760000
Exact Mass
295.108755
SMILES
COC1=CC=C(C=C1)C2=NC3(CCNCC3)C(=O)N2.Cl
InChI
InChI=1S/C14H17N3O2.ClH/c1-19-11-4-2-10(3-5-11)12-16-13(18)14(17-12)6-8-15-9-7-14;/h2-5,15H,6-9H2,1H3,(H,16,17,18);1H
InChIKey
ZMHPABRUNHDOPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.76
TPSA
62.72
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
1.12
Consensus LogP
1.08
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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