CAS RN: 553-54-8
Lithium benzoate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS553-54-8
- Purity/Analytical Methods: >99.0%
553-54-8 / lithium benzoate
Basic Information
CAS
553-54-8
Multi CAS
Yes
Molecular Formula
C7H5LiO2
Molecular Weight
128.100000
Exact Mass
128.044958
InChI
InChI=1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChIKey
LDJNSLOKTFFLSL-UHFFFAOYSA-M
Physical Properties
Physical Description
White solid; [Merck Index] White crystalline powder; Odorless
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.77
TPSA
40.13
LogP / Solubility
WLOGP
-2.95
MLOGP
-2.6
XLogP3
-2.95
Consensus LogP
-2.83
Log S (ESOL)
0.84
Class (ESOL)
Highly soluble
Log S (Ali)
1.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.83
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)
-5.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS553-72-0
- Purity/Analytical method: >99.0%
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