Description

tert-Butyl 2,5-diazaspiro[3.4]octane-2-carboxylate (CAS No. 1086398-02-8) is a high-purity, nitrogen-containing spirocyclic compound with the molecular formula C₁₁H₂₀N₂O₂. This versatile building block is widely used in pharmaceutical research, medicinal chemistry, and organic synthesis due to its unique spirocyclic scaffold. The tert-butyloxycarbonyl (Boc) protecting group enhances its stability and compatibility with a wide range of reaction conditions. With a molecular weight of 212.29 g/mol, this compound is supplied as a white to off-white solid with ≥95% purity (HPLC). Ideal for drug discovery, it serves as a key intermediate in the synthesis of bioactive molecules, including kinase inhibitors and GPCR modulators. Store under inert conditions at 2-8°C for optimal stability.

Properties

• CAS Number: 1086398-02-8
• Complexity: 264
• IUPAC Name: tert-butyl 2,5-diazaspiro[3.4]octane-2-carboxylate
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-11(8-13)5-4-6-12-11/h12H,4-8H2,1-3H3
• InChI Key: YSRVDGYYECHRCC-UHFFFAOYSA-N
• Exact Mass: 212.152477885
• Molecular Formula: C11H20N2O2
• Molecular Weight: 212.29
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CCCN2
• Topological: 41.6
• Monoisotopic Mass: 212.152477885
• Synonyms: 1086398-02-8, tert-butyl 2,5-diazaspiro[3.4]octane-2-carboxylate, DTXSID70679409, tert-Butyl 2,5-diazaspiro(3.4)octane-2-carboxylate, DTXCID90630158, 811-377-3, 2-Boc-2,5-Diaza-spiro[3.4]octane, 2-Boc-2,5-diazaspiro[3.4]octane, 2,5-Diazaspiro[3.4]octane-2-carboxylic acid tert-butyl ester, MFCD11501185, 2,5-Diazaspiro[3.4]octane-2-carboxylicacid tert-butyl ester, SCHEMBL22092796, LTB39802, AKOS016006089, CS-W008879, PB10905, AS-36314, SY027556, DB-364627, EN300-1692152, tert-butyl2,5-diazaspiro[3.4]octane-2-carboxylate, 2,5-DIAZA-SPIRO[3.4]OCTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Application

tert-Butyl 2,5-diazaspiro[3.4]octane-2-carboxylate is a valuable intermediate in the synthesis of spirocyclic pharmacophores for drug discovery. Its rigid spirocyclic structure is utilized in the development of kinase inhibitors and central nervous system (CNS) active compounds. The Boc-protected amine allows for selective deprotection and further functionalization in multi-step syntheses. Researchers employ this compound in fragment-based drug design and peptidomimetic studies.

Safety and Hazards

GHS Hazard Statements

• H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (50%): 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 (25%)
• Acute Tox. 4 (25%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (50%)
• Eye Irrit. 2A (50%)
• Acute Tox. 4 (50%)
• STOT SE 3 (100%)

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