CAS RN: 1245649-98-2
4-Piperidinone, 2-(1-methylethyl)-, 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.20251231 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1245649-98-2
- Purity/Analytical Methods: >99.0%
1245649-98-2 / 2-propan-2-ylpiperidin-4-one;hydrochloride
Basic Information
CAS
1245649-98-2
Multi CAS
No
Molecular Formula
C8H16ClNO
Molecular Weight
177.670000
Exact Mass
177.092042
SMILES
CC(C)C1CC(=O)CCN1.Cl
InChI
InChI=1S/C8H15NO.ClH/c1-6(2)8-5-7(10)3-4-9-8;/h6,8-9H,3-5H2,1-2H3;1H
InChIKey
QRVQNZZBPKWWGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.12
TPSA
29.1
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
1.39
Consensus LogP
1.33
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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