CAS RN: 55621-49-3
5,6-Diaminobenzimidazolinone
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD4533
- Purity/Analytical Methods: >95.0%(T)(HPLC)
55621-49-3 / 5,6-diamino-1,3-dihydrobenzimidazol-2-one
Basic Information
CAS
55621-49-3
Multi CAS
Yes
Molecular Formula
C7H8N4O
Molecular Weight
164.160000
Exact Mass
164.069811
InChI
InChI=1S/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)
InChIKey
BRISYWKBJNSDPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
4
Molar refractivity
47.74
TPSA
100.69
LogP / Solubility
WLOGP
0.02
MLOGP
0.01
XLogP3
-0.8
Consensus LogP
-0.26
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.71
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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