CAS RN: 82228-58-8
4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260330 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS82228-58-8
- Purity/Analytical Methods: >99.0%
82228-58-8 / 3-benzyl-5-nitroimidazole-4-carboxylic acid
Basic Information
CAS
82228-58-8
Multi CAS
No
Molecular Formula
C11H9N3O4
Molecular Weight
247.210000
Exact Mass
247.059306
InChI
InChI=1S/C11H9N3O4/c15-11(16)9-10(14(17)18)12-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
InChIKey
PYRJLVPDLIDBNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.38
TPSA
98.26
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
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
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