CAS RN: 99584-16-4
2-Methyl-4-nitrobenzamide
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.20251206 | 50mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS99584-16-4
- Purity/Analytical Methods: >99.0%
99584-16-4 / 2-methyl-4-nitrobenzamide
Basic Information
CAS
99584-16-4
Multi CAS
No
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
InChI
InChI=1S/C8H8N2O3/c1-5-4-6(10(12)13)2-3-7(5)8(9)11/h2-4H,1H3,(H2,9,11)
InChIKey
PVKLVGVLMCIHII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.35
TPSA
86.23
LogP / Solubility
WLOGP
1
MLOGP
0.88
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.11
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
