CAS RN: 1185312-44-0
Piperidin-3-yl-pyriMidin-2-yl-aMine hydrochloride, 98+% C9H15ClN4, MW: 214.70
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1185312-44-0
- Purity/Analytical Methods: >99.0%
1185312-44-0 / N-piperidin-3-ylpyrimidin-2-amine;hydrochloride
N-(Piperidin-3-yl)pyrimidin-2-amine hydrochloride | Piperidin-3-yl-pyrimidin-2-yl-amine hydrochloride | MFCD08752675
Basic Information
CAS
1185312-44-0
Multi CAS
No
Molecular Formula
C9H15ClN4
Molecular Weight
214.690000
Exact Mass
214.098524
SMILES
C1CC(CNC1)NC2=NC=CC=N2.Cl
InChI
InChI=1S/C9H14N4.ClH/c1-3-8(7-10-4-1)13-9-11-5-2-6-12-9;/h2,5-6,8,10H,1,3-4,7H2,(H,11,12,13);1H
InChIKey
HKCTVZMKHJIONA-UHFFFAOYSA-N
Synonyms
N-(Piperidin-3-yl)pyrimidin-2-amine hydrochloride
Piperidin-3-yl-pyrimidin-2-yl-amine hydrochloride
MFCD08752675
N-piperidin-3-ylpyrimidin-2-amine;hydrochloride
N-(PIPERIDIN-3-YL)PYRIMIDIN-2-AMINE HCL
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.79
TPSA
49.84
LogP / Solubility
WLOGP
1.06
MLOGP
0.94
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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