CAS RN: 878132-20-8
1-BUTYL-3-METHYLIMIDAZOLIUM (L)-LACTATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS878132-20-8
- Purity/Analytical Methods: >99.0%
878132-20-8 / 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
Basic Information
CAS
878132-20-8
Multi CAS
Yes
Molecular Formula
C11H20N2O3
Molecular Weight
228.290000
Exact Mass
228.147393
InChI
InChI=1S/C8H15N2.C3H6O3/c1-3-4-5-10-7-6-9(2)8-10;1-2(4)3(5)6/h6-8H,3-5H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKey
CYFFKUDZLZREEX-WNQIDUERSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.2
TPSA
69.17
LogP / Solubility
WLOGP
-0.77
MLOGP
-0.67
XLogP3
-0.77
Consensus LogP
-0.74
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
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)
-4.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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