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CAS 936251-66-0 1-carboxyethyl-3-methylimidazolium chloride molecular structure lightbox
CAS RN: 936251-66-0

1-carboxyethyl-3-methylimidazolium chloride

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  • Product code: starshine_CAS936251-66-0
  • Purity/Analytical Methods: >99.0%
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936251-66-0 / 3-(3-methylimidazol-3-ium-1-yl)propanoic acid chloride

Standard CAS: 936251-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
936251-66-0
Multi CAS
No
Molecular Formula
C7H11CLN2O2
Molecular Weight
190.630000
Exact Mass
190.050905
InChI
InChI=1S/C7H10N2O2.ClH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H
InChIKey
WOPHKTUZICMKFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.86
TPSA
46.11

LogP / Solubility

WLOGP
-3.21
MLOGP
-2.82
XLogP3
-3.21
Consensus LogP
-3.08
Log S (ESOL)
0.89
Class (ESOL)
Highly soluble
Log S (Ali)
1.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.4
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.16

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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