CAS RN: 89977-13-9
Benzoic acid, 6-amino-2-methyl-3-nitro- (9CI)
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.20260414 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS89977-13-9
- Purity/Analytical Methods: >99.0%
89977-13-9 / 6-amino-2-methyl-3-nitrobenzoic acid
Basic Information
CAS
89977-13-9
Multi CAS
No
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
InChI
InChI=1S/C8H8N2O4/c1-4-6(10(13)14)3-2-5(9)7(4)8(11)12/h2-3H,9H2,1H3,(H,11,12)
InChIKey
MLRJGGLSAKYLRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.21
TPSA
106.46
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.5
Consensus LogP
1.24
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.08
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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