Description

2-Amino-5-cyano-N,3-dimethylbenzamide (CAS No. 890707-29-6) is a high-purity organic compound with the molecular formula C₁₀H₁₁N₃O. This benzamide derivative features an amino group at the 2-position and a cyano group at the 5-position of the benzene ring, along with N,3-dimethyl substitutions, making it a valuable intermediate for pharmaceutical and agrochemical research. Its well-defined structure (IUPAC name: 2-amino-5-cyano-N,3-dimethylbenzamide) ensures consistent reactivity in synthetic applications. Offered as a crystalline solid with ≥95% purity (HPLC), it is rigorously tested for quality via NMR, LC-MS, and elemental analysis. Packaged under inert gas in amber glass vials to ensure stability, this compound is ideal for medicinal chemistry, heterocycle synthesis, and ligand development. Synonyms include Benzamide, 2-amino-5-cyano-N,3-dimethyl- (DTXSID90648915).

Properties

• CAS Number: 890707-29-6
• Complexity: 268
• IUPAC Name: 2-amino-5-cyano-N,3-dimethyl-benzamide
• InChI: InChI=1S/C10H11N3O/c1-6-3-7(5-11)4-8(9(6)12)10(14)13-2/h3-4H,12H2,1-2H3,(H,13,14)
• InChI Key: UOCPQZOXOQZEGV-UHFFFAOYSA-N
• Exact Mass: 189.090211983
• Molecular Formula: C10H11N3O
• Molecular Weight: 189.21
• SMILES: CC1=CC(=CC(=C1N)C(=O)NC)C#N
• Topological: 78.9
• Monoisotopic Mass: 189.090211983
• Synonyms: 2-Amino-5-cyano-N,3-dimethylbenzamide, 890707-29-6, Benzamide, 2-amino-5-cyano-N,3-dimethyl-, DTXSID90648915, DTXCID40599665, 619-946-6, 2-Amino-5-cyano-N-methyl-3-methylbenzamide, MFCD20690897, SCHEMBL635493, QKB70729, AKOS015999662, AS-63098, DB-323704, CS-0153124, W12358

Application

2-Amino-5-cyano-N,3-dimethylbenzamide serves as a key building block in the synthesis of bioactive molecules, particularly in kinase inhibitor development for oncology research. Its cyano and amino groups enable versatile functionalization via nucleophilic substitution or condensation reactions. Researchers utilize this compound in fragment-based drug design (FBDD) due to its rigid benzamide core and hydrogen-bonding motifs. It is also employed in agrochemical studies for creating herbicidal or fungicidal derivatives.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Eye Irrit. 2 (100%)

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