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CAS 1616577-91-3 1,3-bis(3,5-dicarboxyphenyl)imidazoliumchloride molecular structure lightbox
CAS RN: 1616577-91-3

1,3-bis(3,5-dicarboxyphenyl)imidazoliumchloride

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250323 100mg Out of stock Inquiry
Batchno.20250226 1g Out of stock Inquiry
Batchno.20260104 250mg Out of stock Inquiry
  • Product code: starshine_CAS1616577-91-3
  • Purity/Analytical Methods: >99.0%
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1616577-91-3 / 5-[3-(3,5-dicarboxyphenyl)imidazol-3-ium-1-yl]benzene-1,3-dicarboxylic acid chloride

Standard CAS: 1616577-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616577-91-3
Multi CAS
No
Molecular Formula
C19H13ClN2O8
Molecular Weight
432.800000
Exact Mass
432.036043
SMILES
C1=C[N+](=CN1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O.[Cl-]
InChI
InChI=1S/C19H12N2O8.ClH/c22-16(23)10-3-11(17(24)25)6-14(5-10)20-1-2-21(9-20)15-7-12(18(26)27)4-13(8-15)19(28)29;/h1-9H,(H3-,22,23,24,25,26,27,28,29);1H
InChIKey
XELVNJGWOQENDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
95.14
TPSA
158.01

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.25
XLogP3
-1.45
Consensus LogP
-1.38
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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