CAS RN: 22004-27-9
BROMOACETYLCHOLINE BROMIDE INHIBITOR OF CHOLINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS22004-27-9
- Purity/Analytical Methods: >99.0%
22004-27-9 / 2-(2-bromoacetyl)oxyethyl-trimethylazanium bromide
Basic Information
CAS
22004-27-9
Multi CAS
No
Molecular Formula
C7H15Br2NO2
Molecular Weight
305.010000
Exact Mass
304.944900
SMILES
C[N+](C)(C)CCOC(=O)CBr.[Br-]
InChI
InChI=1S/C7H15BrNO2.BrH/c1-9(2,3)4-5-11-7(10)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKey
AFIIOPIEVQSYHH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
47.65
TPSA
26.3
LogP / Solubility
WLOGP
-2.37
MLOGP
-2.07
XLogP3
-2.37
Consensus LogP
-2.27
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
Class (SILICOS-IT)
Very 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)
-6.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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