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, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 2
- 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% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
21606-04-2 / 2-methoxycarbonyl-6-nitrobenzoic acid
Basic Information
CAS
21606-04-2
Multi CAS
No
Molecular Formula
C9H7NO6
Molecular Weight
225.150000
Exact Mass
225.027337
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
DJMQLZPEBHSABD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.4
TPSA
106.74
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.33
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
Applications of CAS 21606-04-2
This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 21606-04-2 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.
Physical & Chemical Properties
| IUPAC Name | 2-methoxycarbonyl-6-nitrobenzoic acid |
Safety Information (GHS)
Pictogram(s): GHS07. Signal word: Warning.
- H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary statements: P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Request the SDS (Safety Data Sheet) for full hazard and safety documentation.
Storage & Handling
Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.
Quotation & Packaging
Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.
Quality & Compliance
Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.
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