Description

1-Benzyl-1H-indole-3-carboxylic acid (CAS No. 27018-76-4) is a high-purity organic compound with the molecular formula C₁₆H₁₃NO₂. This indole derivative features a benzyl group at the 1-position and a carboxylic acid moiety at the 3-position, making it a versatile intermediate for pharmaceutical and biochemical research. With a molecular weight of 251.28 g/mol, it is supplied as a fine white to off-white crystalline powder with ≥95% purity (HPLC). Ideal for synthetic applications, this compound is rigorously tested for quality, stability, and consistency, ensuring reliable performance in demanding laboratory environments. Store in a cool, dry place, protected from light and moisture.

Properties

• CAS Number: 27018-76-4
• Complexity: 325
• IUPAC Name: 1-benzylindole-3-carboxylic acid
• InChI: InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
• InChI Key: LVYDDRHDOKXFMW-UHFFFAOYSA-N
• Exact Mass: 251.094628657
• Molecular Formula: C16H13NO2
• Molecular Weight: 251.28
• SMILES: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O
• Topological: 42.2
• Monoisotopic Mass: 251.094628657
• Synonyms: 1-Benzyl-1H-indole-3-carboxylic acid, 830-504-3, 1-Benzylindole-3-carboxylic acid, 27018-76-4, 1H-Indole-3-carboxylic acid, 1-(phenylmethyl)-, INDOLE-3-CARBOXYLIC ACID, 1-BENZYL-, MFCD00057094, BRN 0404957, CBMicro_033327, Cambridge id 5791025, Oprea1_193229, 5-22-03-00037 (Beilstein Handbook Reference), SCHEMBL1606606, 1-benzylindol-3-carboxylic acid, CHEMBL1775161, N-benzylindole-3-carboxylic acid, DTXSID60181506, HMS1773G10, ALBB-028524, BBL035732, SBB014526, STK721129, 1-Benzyl-1H-indole-3-carboxylicacid, AKOS000263090, CS-W014620, FB56800, BIM-0033291.P001, DB-047129, ST4140218, EN300-18367, 9T-1504, Z57912649

Application

1-Benzyl-1H-indole-3-carboxylic acid is widely used as a key intermediate in the synthesis of bioactive indole derivatives, including potential pharmaceuticals and agrochemicals. It serves as a precursor for developing enzyme inhibitors, receptor modulators, and fluorescent probes due to its rigid aromatic scaffold. Researchers also utilize it in medicinal chemistry for structure-activity relationship (SAR) studies targeting inflammation, cancer, and neurological disorders.

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. 2A (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.