Description

3-Amino-5-nitrobenz[d]isothiazole (CAS No. 84387-89-3) is a high-purity heterocyclic organic compound with the molecular formula C₇H₅N₃O₂S. This nitro-substituted benzisothiazole derivative is a valuable building block in pharmaceutical and agrochemical research due to its reactive amino and nitro functional groups. The compound is characterized by its yellow to orange crystalline appearance and is supplied with comprehensive analytical data including HPLC purity, NMR, and MS spectra to ensure quality and reproducibility. With an IUPAC name of 5-nitro-1,2-benzothiazol-3-amine, this specialty chemical is ideal for use in medicinal chemistry, particularly in the synthesis of novel bioactive molecules. Proper storage conditions (room temperature, desiccated) are recommended to maintain stability.

Properties

• CAS Number: 84387-89-3
• Complexity: 220
• IUPAC Name: 5-nitro-1,2-benzothiazol-3-amine
• InChI: InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
• InChI Key: LDTCWISGJYTXDC-UHFFFAOYSA-N
• Exact Mass: 195.01024758
• Molecular Formula: C7H5N3O2S
• Molecular Weight: 195.20
• SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)N
• Topological: 113
• Monoisotopic Mass: 195.01024758
• Synonyms: 3-Amino-5-nitrobenz[d]isothiazole, 84987-89-3, 3-Amino-5-nitrobenzisothiazole, 5-nitro-1,2-benzisothiazol-3-amine, 3-Amino-5-nitrobenz(d)isothiazole, 617-562-3, 624-843-4, 84387-89-3, 5-Nitrobenzo[d]isothiazol-3-amine, 3-Amino-5-nitrobenzoisothiazole, 5-nitro-1,2-benzothiazol-3-amine, 1,2-Benzisothiazol-3-amine, 5-nitro-, 5-nitrobenzo[d]isothiazole-3-ylamine, MFCD00270828, 1,2-Benzisothiazol-3-amine,5-nitro-, 3-amino-5-nitrobenzo(2,1)isothiazole, SCHEMBL216931, 3-amino-5-nitrobenzoisothiazol, SCHEMBL5802273, DTXSID90233360, LDTCWISGJYTXDC-UHFFFAOYSA-N, 5-nitrobenzo[d]isothiazol-3-ylamine, CCG-52645, SBB071456, 3-Amino-5-nitrobenzisothiazole, 97%, AKOS005254836, AS-9199, AC-11731, ST094764, DB-022247, DB-026046, A1562, CS-0063880, NS00038499, D73307, SR-01000641864-1, InChI=1/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9

Application

3-Amino-5-nitrobenz[d]isothiazole serves as a key intermediate in the synthesis of heterocyclic compounds with potential pharmacological activities. Researchers utilize this compound in the development of antimicrobial and anti-inflammatory agents due to its benzisothiazole core. The nitro group allows for further functionalization through reduction or nucleophilic substitution reactions. It is particularly valuable in combinatorial chemistry libraries for drug discovery programs.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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