CAS RN: 53912-89-3
(+)-Anabasinehydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS53912-89-3
- Purity/Analytical Methods: >99.0%
53912-89-3 / 3-[(2S)-piperidin-2-yl]pyridine;hydrochloride
Basic Information
CAS
53912-89-3
Multi CAS
Yes
Molecular Formula
C10H15CLN2
Molecular Weight
198.690000
Exact Mass
198.092376
InChI
InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1
InChIKey
VTMZQNZVYCJLGG-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.08
TPSA
24.92
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.29
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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