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 |
119457-11-3 / N-[4-(2-chloroacetyl)-2-nitrophenyl]acetamide
2-Nitro-4-(2-chloroacetyl)-acetanilide | N-[4-(2-chloroacetyl)-2-nitrophenyl]acetamide | MFCD02660632
Basic Information
CAS
119457-11-3
Multi CAS
Yes
Molecular Formula
C10H9ClN2O4
Molecular Weight
256.640000
Exact Mass
256.025085
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C10H9ClN2O4/c1-6(14)12-8-3-2-7(10(15)5-11)4-9(8)13(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKey
STJQUSFKJADNSQ-UHFFFAOYSA-N
Synonyms
2-Nitro-4-(2-chloroacetyl)-acetanilide
N-[4-(2-chloroacetyl)-2-nitrophenyl]acetamide
MFCD02660632
4-Acetoxy-a-bromo-3,5-dimethoxyacetophenone
SBB003108
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.45
TPSA
89.31
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.5
Consensus LogP
1.74
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
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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