CAS RN: 32635-81-7

2-Pyridineethanamine, N-methyl-N-nitroso-

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  • Product code: starshine_CAS32635-81-7
  • Purity/Analytical Methods: >99.0%
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32635-81-7 / N-methyl-N-(2-pyridin-2-ylethyl)nitrous amide

Standard CAS: 32635-81-7 Multi CAS: No

Basic Information

CAS
32635-81-7
Multi CAS
No
Molecular Formula
C8H11N3O
Molecular Weight
165.190000
Exact Mass
165.090212
InChI
InChI=1S/C8H11N3O/c1-11(10-12)7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3
InChIKey
RSPHCMYPFWSJIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
46.37
TPSA
45.56

LogP / Solubility

WLOGP
1.24
MLOGP
1.08
XLogP3
0.8
Consensus LogP
1.04
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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