CAS RN: 174204-83-2
3-Chloro-4-hydroxypiperidin-2-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS174204-83-2
- Purity/Analytical Methods: >99.0%
174204-83-2 / 3-chloro-4-hydroxypiperidin-2-one
Basic Information
CAS
174204-83-2
Multi CAS
No
Molecular Formula
C5H8ClNO2
Molecular Weight
149.570000
Exact Mass
149.024356
SMILES
C1CNC(=O)C(C1O)Cl
InChI
InChI=1S/C5H8ClNO2/c6-4-3(8)1-2-7-5(4)9/h3-4,8H,1-2H2,(H,7,9)
InChIKey
DYKPLOLHTPIGQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.27
TPSA
49.33
LogP / Solubility
WLOGP
-0.53
MLOGP
-0.47
XLogP3
-0.3
Consensus LogP
-0.43
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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