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CAS RN: 1403767-21-4
Piperidine, 4-(3-fluoro-1-azetidinyl)-, hydrochloride (1:2)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1403767-21-4
- Purity/Analytical Methods: >99.0%
1403767-21-4 / 4-(3-fluoroazetidin-1-yl)piperidine;dihydrochloride
Basic Information
CAS
1403767-21-4
Multi CAS
No
Molecular Formula
C8H17Cl2FN2
Molecular Weight
231.140000
Exact Mass
230.075282
SMILES
C1CNCCC1N2CC(C2)F.Cl.Cl
InChI
InChI=1S/C8H15FN2.2ClH/c9-7-5-11(6-7)8-1-3-10-4-2-8;;/h7-8,10H,1-6H2;2*1H
InChIKey
KWJIIDADNONRBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.86
TPSA
15.27
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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