Description

tert-Butyl 3-aminomethylbenzoate (CAS No. 102638-45-9) is a high-purity organic compound with the molecular formula C₁₂H₁₇NO₂. This versatile chemical intermediate features a benzoate ester functional group with an aminomethyl substituent at the meta position, protected by a tert-butyl group. Its molecular weight of 207.27 g/mol and well-defined structure make it ideal for pharmaceutical synthesis, peptide coupling, and as a building block in medicinal chemistry.

Our product is rigorously tested to ensure ≥95% purity (HPLC/GC) and is supplied as a white to off-white crystalline powder. It is packaged under inert gas to ensure stability and shipped with comprehensive analytical data including ¹H NMR, ¹³C NMR, and mass spectrometry reports. Suitable for research scale applications and process development in GMP environments.

Storage recommendations: Maintain at 2-8°C in a tightly sealed container under nitrogen atmosphere. Shelf life of 24 months when stored properly.

Properties

• CAS Number: 102638-45-9
• Complexity: 220
• IUPAC Name: tert-butyl 3-(aminomethyl)benzoate
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
• InChI Key: HALKLPHYNWBHPB-UHFFFAOYSA-N
• Exact Mass: 207.125928785
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.27
• SMILES: CC(C)(C)OC(=O)C1=CC=CC(=C1)CN
• Topological: 52.3
• Monoisotopic Mass: 207.125928785
• Synonyms: tert-Butyl 3-aminomethylbenzoate, 692-279-6, tert-butyl 3-(aminomethyl)benzoate, 102638-45-9, Benzoic acid, 3-(aminomethyl)-, 1,1-dimethylethyl ester, 3-(Aminomethyl)benzoic acid tert-butyl ester, MFCD08275208, tert-butyl3-(aminomethyl)benzoate, SCHEMBL4928282, CHEMBL4960724, SCHEMBL10431445, DTXSID10600616, CEA63845, AB6519, SBB093905, AKOS010134685, AS-5103, SY143830, DB-015024, CS-0207523, EN300-120029

Application

tert-Butyl 3-aminomethylbenzoate serves as a key protected intermediate in the synthesis of active pharmaceutical ingredients (APIs), particularly for drugs targeting neurological disorders. The tert-butyl ester group provides excellent stability during synthetic transformations while allowing for facile deprotection under acidic conditions. Researchers utilize this compound as a scaffold for developing protease inhibitors and as a precursor for PET tracer development. Its bifunctional nature enables conjugation chemistry for prodrug design and bioconjugation applications.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (66.7%)
• Eye Irrit. 2 (33.3%)
• Acute Tox. 4 (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.