CAS RN: 54553-90-1
2-Phenyl-2-imidazoline pyromellitate
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS54553-90-1
- Purity/Analytical Methods: >99.0%
54553-90-1 / benzene-1,2,4,5-tetracarboxylic acid;2-phenyl-4,5-dihydro-1H-imidazole
Basic Information
CAS
54553-90-1
Multi CAS
Yes
Molecular Formula
C19H16N2O8
Molecular Weight
400.300000
Exact Mass
400.090665
InChI
InChI=1S/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11)
InChIKey
TZBVXASHYYFGHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
100.13
TPSA
173.59
LogP / Solubility
WLOGP
1.52
MLOGP
1.36
XLogP3
1.52
Consensus LogP
1.47
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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