CAS RN: 1070896-59-1
4-Piperidinone,3-fluoro,HCl
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1070896-59-1
- Purity/Analytical Methods: >99.0%
1070896-59-1 / 3-fluoropiperidin-4-one;hydrochloride
3-FLUOROPIPERIDIN-4-ONE HYDROCHLORIDE | 3-Fluoro-4-piperidone Hydrochloride | 3-Fluoro-4-piperidinone hydrochloride
Basic Information
CAS
1070896-59-1
Multi CAS
Yes
Molecular Formula
C5H9ClFNO
Molecular Weight
153.580000
Exact Mass
153.035670
SMILES
C1CNCC(C1=O)F.Cl
InChI
InChI=1S/C5H8FNO.ClH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H
InChIKey
BYUPJANSFLEUDQ-UHFFFAOYSA-N
Synonyms
3-FLUOROPIPERIDIN-4-ONE HYDROCHLORIDE
3-Fluoro-4-piperidone Hydrochloride
3-Fluoro-4-piperidinone hydrochloride
3-FLUORO-4-PIPERIDONE HCL
MFCD11506659
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.64
TPSA
29.1
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.44
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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