![CAS 172733-79-8 Spiro[isobenzofuran-1(3H),4′-piperidin]-3-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172733-79-8.gif)
CAS RN: 172733-79-8
Spiro[isobenzofuran-1(3H),4′-piperidin]-3-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.20260101 | 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS172733-79-8
- Purity/Analytical Methods: >99.0%
172733-79-8 / spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
Basic Information
CAS
172733-79-8
Multi CAS
No
Molecular Formula
C12H14ClNO2
Molecular Weight
239.700000
Exact Mass
239.071306
SMILES
C1CNCCC12C3=CC=CC=C3C(=O)O2.Cl
InChI
InChI=1S/C12H13NO2.ClH/c14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;/h1-4,13H,5-8H2;1H
InChIKey
JDUFOCPANLQXPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.89
TPSA
38.33
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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