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CAS 161416-61-1 Pyridine, 2-methyl-3-[(2S)-2-pyrrolidinylmethoxy]-, dihydrochloride molecular structure lightbox
CAS RN: 161416-61-1

Pyridine, 2-methyl-3-[(2S)-2-pyrrolidinylmethoxy]-, dihydrochloride

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  • Product code: starshine_CAS161416-61-1
  • Purity/Analytical Methods: >99.0%
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161416-61-1 / 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;dihydrochloride

Standard CAS: 161416-61-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161416-61-1
Multi CAS
No
Molecular Formula
C11H18Cl2N2O
Molecular Weight
265.180000
Exact Mass
264.079619
SMILES
CC1=C(C=CC=N1)OC[C@@H]2CCCN2.Cl.Cl
InChI
InChI=1S/C11H16N2O.2ClH/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10;;/h3,5-6,10,13H,2,4,7-8H2,1H3;2*1H/t10-;;/m0../s1
InChIKey
UGVSESCRKJTJAK-XRIOVQLTSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.99
TPSA
34.15

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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