CAS RN: 2241594-39-6
(2R)-2-AMINO-2-(4-PYRIDYL)ETHAN-1-OL DIHYDROCHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2241594-39-6
- Purity/Analytical Methods: >99.0%
2241594-39-6 / (2R)-2-amino-2-pyridin-4-ylethanol;dihydrochloride
Basic Information
CAS
2241594-39-6
Multi CAS
No
Molecular Formula
C7H12Cl2N2O
Molecular Weight
211.090000
Exact Mass
210.032668
SMILES
C1=CN=CC=C1[C@H](CO)N.Cl.Cl
InChI
InChI=1S/C7H10N2O.2ClH/c8-7(5-10)6-1-3-9-4-2-6;;/h1-4,7,10H,5,8H2;2*1H/t7-;;/m0../s1
InChIKey
XLAMHJAZOJEAEP-KLXURFKVSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.75
TPSA
59.14
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.92
Consensus LogP
0.88
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-3.36
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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