CAS RN: 888724-51-4
2-HYDROXYETHYL-TRIMETHYLAMMONIUM L-(+)-L
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS888724-51-4
- Purity/Analytical Methods: >99.0%
888724-51-4 / 2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
Basic Information
CAS
888724-51-4
Multi CAS
Yes
Molecular Formula
C8H19NO4
Molecular Weight
193.240000
Exact Mass
193.131408
InChI
InChI=1S/C5H14NO.C3H6O3/c1-6(2,3)4-5-7;1-2(4)3(5)6/h7H,4-5H2,1-3H3;2,4H,1H3,(H,5,6)/q+1;/p-1
InChIKey
MIFGTXFTLQVWJW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.67
TPSA
80.59
LogP / Solubility
WLOGP
-2.2
MLOGP
-1.94
XLogP3
-2.2
Consensus LogP
-2.11
Log S (ESOL)
0.54
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.55
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)
-5.46
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
2
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