CAS RN: 3413-72-7
MTIC
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260412 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS3413-72-7
- Purity/Analytical Methods: >99.0%
3413-72-7 / 4-(2-methyliminohydrazinyl)-1H-imidazole-5-carboxamide
Basic Information
CAS
3413-72-7
Multi CAS
Yes
Molecular Formula
C5H8N6O
Molecular Weight
168.160000
Exact Mass
168.075959
InChI
InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)
InChIKey
MVBPAIHFZZKRGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
41.51
TPSA
108.52
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.08
XLogP3
0.6
Consensus LogP
0.15
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 3418-21-1
- Product Code: starshine_CAS3418-21-1
- Purity/Analytical method: >99.0%
