Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 0.1g, 0.25g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 3 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 3 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥97% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
117054-76-9 / 2-chloro-3-nitrobenzamide
2-chloro-3-nitrobenzamide | Benzamide, 2-chloro-3-nitro- | MFCD00482025
Basic Information
CAS
117054-76-9
Multi CAS
No
Molecular Formula
C7H5ClN2O3
Molecular Weight
200.580000
Exact Mass
199.998870
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)N
InChI
InChI=1S/C7H5ClN2O3/c8-6-4(7(9)11)2-1-3-5(6)10(12)13/h1-3H,(H2,9,11)
InChIKey
YKTHIYUTPYYKGA-UHFFFAOYSA-N
Synonyms
2-chloro-3-nitrobenzamide
Benzamide, 2-chloro-3-nitro-
MFCD00482025
2-chloro-3-nitro-benzamide
SCHEMBL308476
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.62
TPSA
86.23
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.3
Consensus LogP
1.28
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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