CAS RN: 1894988-20-5
ethyl 5-nitropyrimidine-2-carboxylate
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.20250515 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1894988-20-5
- Purity/Analytical Methods: >99.0%
1894988-20-5 / ethyl 5-nitropyrimidine-2-carboxylate
Basic Information
CAS
1894988-20-5
Multi CAS
No
Molecular Formula
C7H7N3O4
Molecular Weight
197.150000
Exact Mass
197.043656
SMILES
CCOC(=O)C1=NC=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O4/c1-2-14-7(11)6-8-3-5(4-9-6)10(12)13/h3-4H,2H2,1H3
InChIKey
AJIMLVFVRUXVEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
44.64
TPSA
95.22
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
XLogP3
-0.5
Consensus LogP
0.18
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.52
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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