![CAS 18076-17-0 1-[4-(Methylamino)-3-nitrophenyl]ethan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18076-17-0(2).gif)
CAS RN: 18076-17-0
1-[4-(Methylamino)-3-nitrophenyl]ethan-1-one
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.20250715 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-082031
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
18076-17-0 / 1-[4-(methylamino)-3-nitrophenyl]ethanone
Basic Information
CAS
18076-17-0
Multi CAS
No
Molecular Formula
C9H10N2O3
Molecular Weight
194.190000
Exact Mass
194.069142
SMILES
CC(=O)C1=CC(=C(C=C1)NC)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O3/c1-6(12)7-3-4-8(10-2)9(5-7)11(13)14/h3-5,10H,1-2H3
InChIKey
RFMFMDSOEBOCAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.65
TPSA
72.24
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.6
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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