CAS RN: 1217530-93-2
4-Chloro-2-cyclopropyl-5-nitropyrimidine
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.20260218 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1217530-93-2
- Purity/Analytical Methods: >99.0%
1217530-93-2 / 4-chloro-2-cyclopropyl-5-nitropyrimidine
Basic Information
CAS
1217530-93-2
Multi CAS
No
Molecular Formula
C7H6ClN3O2
Molecular Weight
199.590000
Exact Mass
199.014854
SMILES
C1CC1C2=NC=C(C(=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClN3O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2
InChIKey
RFRZIHJJDFTCPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.67
TPSA
68.92
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
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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