CAS RN: 2105380-44-5
Piperidine, 4-(1-azetidinyl)-3-fluoro-, hydrochloride (1:2), (3R,4S)-rel-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2105380-44-5
- Purity/Analytical Methods: >99.0%
2105380-44-5 / (3S,4R)-4-(azetidin-1-yl)-3-fluoropiperidine;dihydrochloride
Basic Information
CAS
2105380-44-5
Multi CAS
No
Molecular Formula
C8H17Cl2FN2
Molecular Weight
231.140000
Exact Mass
230.075282
SMILES
C1CN(C1)[C@@H]2CCNC[C@@H]2F.Cl.Cl
InChI
InChI=1S/C8H15FN2.2ClH/c9-7-6-10-3-2-8(7)11-4-1-5-11;;/h7-8,10H,1-6H2;2*1H/t7-,8+;;/m0../s1
InChIKey
URIDQHGCHQFRFK-OXOJUWDDSA-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
2.5
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