CAS RN: 2110793-02-5
1H-Imidazole-2-carboxylic acid, 5-nitro-, methyl ester
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.20250109 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2110793-02-5
- Purity/Analytical Methods: >99.0%
2110793-02-5 / methyl 5-nitro-1H-imidazole-2-carboxylate
Basic Information
CAS
2110793-02-5
Multi CAS
No
Molecular Formula
C5H5N3O4
Molecular Weight
171.110000
Exact Mass
171.028006
SMILES
COC(=O)C1=NC=C(N1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)4-6-2-3(7-4)8(10)11/h2H,1H3,(H,6,7)
InChIKey
RUNYGZZHAZODCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
36.58
TPSA
98.12
LogP / Solubility
WLOGP
0.1
MLOGP
0.09
XLogP3
0.4
Consensus LogP
0.2
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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