CAS RN: 321571-07-7
Allopurinol Related CoMpound F
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.20260606 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS321571-07-7
- Purity/Analytical Methods: >99.0%
321571-07-7 / ethyl 5-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate
Basic Information
CAS
321571-07-7
Multi CAS
Yes
Molecular Formula
C12H14N4O4
Molecular Weight
278.260000
Exact Mass
278.101505
InChI
InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKey
GMGGKDVJSPDXNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
68.5
TPSA
117.1
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
1.6
Consensus LogP
1.14
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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