CAS RN: 285979-85-3
N-(CARBOXYMETHYL)-N,N,N-TRIMETHYL-D9-AMMONIUM CHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS285979-85-3
- Purity/Analytical Methods: >99.0%
285979-85-3 / 2-(trimethylazaniumyl)acetate;hydrochloride
Basic Information
CAS
285979-85-3
Multi CAS
Yes
Molecular Formula
C5H12ClNO2
Molecular Weight
153.610000
Exact Mass
153.055656
InChI
InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
InChIKey
HOPSCVCBEOCPJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.15
TPSA
40.13
LogP / Solubility
WLOGP
-1.14
MLOGP
-1
XLogP3
-1.14
Consensus LogP
-1.09
Log S (ESOL)
0.06
Class (ESOL)
Highly soluble
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
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)
-4.46
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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