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CAS 1212967-57-1 (2R)-2-AMINO-2-(4-PYRIDYL)ETHAN-1-OL molecular structure lightbox
CAS RN: 1212967-57-1

(2R)-2-AMINO-2-(4-PYRIDYL)ETHAN-1-OL

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  • Product code: starshine_CAS1212967-57-1
  • Purity/Analytical Methods: >99.0%
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1212967-57-1 / (2R)-2-amino-2-pyridin-4-ylethanol

2-Amino-2-(pyridin-4-yl)ethanol | 2-Amino-2-(4-pyridyl)ethanol | 2-amino-2-(pyridin-4-yl)ethan-1-ol

Standard CAS: 1212967-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1212967-57-1
Multi CAS
Yes
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
C1=CN=CC=C1[C@H](CO)N
InChI
InChI=1S/C7H10N2O/c8-7(5-10)6-1-3-9-4-2-6/h1-4,7,10H,5,8H2/t7-/m0/s1
InChIKey
UJQNMMGJHWLZID-ZETCQYMHSA-N
Synonyms
2-Amino-2-(pyridin-4-yl)ethanol 2-Amino-2-(4-pyridyl)ethanol 2-amino-2-(pyridin-4-yl)ethan-1-ol 2-AMINO-2-PYRIDIN-4-YL-ETHANOL 2-amino-2-pyridin-4-ylethanol

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.25
TPSA
59.14

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
-0.9
Consensus LogP
-0.26
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-3.51

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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