CAS RN: 15184-95-9
Benzenemethanamine,N,N-dimethyl-3-nitro-
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.20250708 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS15184-95-9
- Purity/Analytical Methods: >99.0%
15184-95-9 / N,N-dimethyl-1-(3-nitrophenyl)methanamine
Basic Information
CAS
15184-95-9
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CN(C)CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O2/c1-10(2)7-8-4-3-5-9(6-8)11(12)13/h3-6H,7H2,1-2H3
InChIKey
IGGSKKPPZAJIFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.49
TPSA
46.38
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.64
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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