CAS RN: 1519917-98-6
3-BroMo-N-Methoxy-N-Methyl-5-nitrobenzaMide
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.20250728 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1519917-98-6
- Purity/Analytical Methods: >99.0%
1519917-98-6 / 3-bromo-N-methoxy-N-methyl-5-nitrobenzamide
Basic Information
CAS
1519917-98-6
Multi CAS
No
Molecular Formula
C9H9BrN2O4
Molecular Weight
289.080000
Exact Mass
287.974570
SMILES
CN(C(=O)C1=CC(=CC(=C1)Br)[N+](=O)[O-])OC
InChI
InChI=1S/C9H9BrN2O4/c1-11(16-2)9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,1-2H3
InChIKey
GRINWUSYNUMATI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.9
TPSA
72.68
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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