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CAS 111755-76-1 Propargylcholine molecular structure lightbox
CAS RN: 111755-76-1

Propargylcholine

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  • Product code: starshine_CAS111755-76-1
  • Purity/Analytical Methods: >99.0%
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111755-76-1 / 2-hydroxyethyl-dimethyl-prop-2-ynylazanium bromide

propargylcholine bromide | Propargylcholine (bromide) | 2-hydroxyethyl-dimethyl-prop-2-ynylazanium;bromide

Standard CAS: 111755-76-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111755-76-1
Multi CAS
Yes
Molecular Formula
C7H14BrNO
Molecular Weight
208.100000
Exact Mass
207.025880
SMILES
C[N+](C)(CCO)CC#C.[Br-]
InChI
InChI=1S/C7H14NO.BrH/c1-4-5-8(2,3)6-7-9;/h1,9H,5-7H2,2-3H3;1H/q+1;/p-1
InChIKey
CDMUCZDUIQLBJB-UHFFFAOYSA-M
Synonyms
propargylcholine bromide Propargylcholine (bromide) 2-hydroxyethyl-dimethyl-prop-2-ynylazanium;bromide N-(2-hydroxyethyl)-N,N-dimethyl-2-propyn-1-aminium,monobromide N-(2-hydroxyethyl)-N,N-dimethylprop-2-yn-1-aminium bromide

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.76
TPSA
20.23

LogP / Solubility

WLOGP
-3.31
MLOGP
-2.91
XLogP3
-3.31
Consensus LogP
-3.18
Log S (ESOL)
1.15
Class (ESOL)
Highly soluble
Log S (Ali)
1.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.37
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)
-6.34

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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