CAS RN: 1372124-90-7
1,3-Diisopropylimidazolium Hydrogencarbonate (contains varying amounts of 1,3-Diisopropylimidazolium-2-carboxylate)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: ICTD5498
1372124-90-7 / 1,3-di(propan-2-yl)imidazol-1-ium;hydrogen carbonate
Basic Information
CAS
1372124-90-7
Multi CAS
No
Molecular Formula
C10H18N2O3
Molecular Weight
214.260000
Exact Mass
214.131742
SMILES
CC(C)N1C=C[N+](=C1)C(C)C.C(=O)(O)[O-]
InChI
InChI=1S/C9H17N2.CH2O3/c1-8(2)10-5-6-11(7-10)9(3)4;2-1(3)4/h5-9H,1-4H3;(H2,2,3,4)/q+1;/p-1
InChIKey
URLYNIQMFSXCCU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.42
TPSA
69.17
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.44
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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