CAS RN: 87-67-2
Choline Bitartrate
Product Availability
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4 package records4 with current stock3 grade groups
- Product code: ICTC0553
- Purity/Analytical Methods: >98.0%(T)
87-67-2 / 2-hydroxyethyl(trimethyl)azanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
Basic Information
CAS
87-67-2
Multi CAS
Yes
Molecular Formula
C9H19NO7
Molecular Weight
253.250000
Exact Mass
253.116152
InChI
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2-/m.1/s1
InChIKey
QWJSAWXRUVVRLH-LREBCSMRSA-M
Physical Properties
Melting Point
149-153 °C
Appearance
White crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
54.64
TPSA
138.12
LogP / Solubility
WLOGP
-3.77
MLOGP
-3.31
XLogP3
-3.77
Consensus LogP
-3.62
Log S (ESOL)
1.3
Class (ESOL)
Highly soluble
Log S (Ali)
1.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.22
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)
-6.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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