CAS RN: 1414629-40-5
1,3-bis(4-carboxyphenyl)imidazoliumchloride
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1414629-40-5
- Purity/Analytical Methods: >99.0%
1414629-40-5 / 4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid chloride
Basic Information
CAS
1414629-40-5
Multi CAS
No
Molecular Formula
C17H13ClN2O4
Molecular Weight
344.700000
Exact Mass
344.056385
SMILES
C1=CC(=CC=C1C(=O)O)N2C=C[N+](=C2)C3=CC=C(C=C3)C(=O)O.[Cl-]
InChI
InChI=1S/C17H12N2O4.ClH/c20-16(21)12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(4-8-15)17(22)23;/h1-11H,(H-,20,21,22,23);1H
InChIKey
FKVTWWKYGXDSGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.22
TPSA
83.41
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.73
XLogP3
-0.85
Consensus LogP
-0.81
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-5.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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