![CAS 501646-90-8 Benzoic acid, 3-[[(methylamino)carbonyl]amino]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/501646-90-8.gif)
CAS RN: 501646-90-8
Benzoic acid, 3-[[(methylamino)carbonyl]amino]- (9CI)
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.20260113 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS501646-90-8
- Purity/Analytical Methods: >99.0%
501646-90-8 / 3-(methylcarbamoylamino)benzoic acid
Basic Information
CAS
501646-90-8
Multi CAS
No
Molecular Formula
C9H10N2O3
Molecular Weight
194.190000
Exact Mass
194.069142
InChI
InChI=1S/C9H10N2O3/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
InChIKey
OZMAIYZLSWWAGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
51.48
TPSA
78.43
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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