CAS RN: 21369-64-2
N-HEXYLLITHIUM
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS21369-64-2
- Purity/Analytical Methods: >99.0%
21369-64-2 / lithium hexane
Basic Information
CAS
21369-64-2
Multi CAS
No
Molecular Formula
C6H13Li
Molecular Weight
92.100000
Exact Mass
92.117729
SMILES
[Li+].CCCCC[CH2-]
InChI
InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3;/q-1;+1
InChIKey
CETVQRFGPOGIQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
29.5
TPSA
0.0000
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.54
XLogP3
-0.6
Consensus LogP
-0.58
Log S (ESOL)
0.16
Class (ESOL)
Highly soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.12
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
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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