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: 0.25g, 0.1g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 0.25g | -- | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 1g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
22233-52-9 / 3-chloro-2-nitrobenzaldehyde
Basic Information
CAS
22233-52-9
Multi CAS
No
Molecular Formula
C7H4ClNO3
Molecular Weight
185.560000
Exact Mass
184.987971
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H4ClNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H
InChIKey
WKHILFGJMAXBNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.49
TPSA
60.21
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.39
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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![CAS 22235-81-0 endo-(±)-8-aza-8-isopropylbicyclo[3.2.1]oct-3-yl (hydroxymethyl)phenylacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22235-81-0.gif)
