tert-butyl 3-aminoazetidine-1-carboxylate

• ChemBase ID: 54941
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1C(CN1C(=O)OC(C)(C)C)N
• Canonical SMILES: NC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5,9H2,1-3H3
• InChIKey: WPGLRFGDZJSQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminoazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminoazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-aminoazetidine-1-carboxylate; 3-Amino-1-(tert-butoxycarbonyl)azetidine; 3-Amino-1-(tert-butoxycarbonyl)azetane; 3-Aminoazetidine, N1-BOC protected 97%; 3-Amino-1-azetidinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 3-Amino-1-azetidinecarboxylate; 1,1-Dimethylethyl 3-Aminoazetidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-aminoazetidine; 1-Boc-3-Aminoazetidine; 3-Amino-azetidine-1-carboxylic acid tert-butyl ester; tert-butyl 3-aminoazetidine-1-carboxylate; 1-tert-Butoxycarbonyl-3-aminoazetidine; 1-Boc-3-aminoazetidine; 1-Boc-3-氨基吖丁啶

Database IDs

• CAS Number: 193269-78-2
• MDL Number: MFCD01861753
• PubChem SID: 162059704
• PubChem CID: 1516507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6507394
• LogD (pH = 7.4): -1.1908826
• Log P: 0.1815729
• Molar Refractivity: 45.3395 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Clear Colourless to Pale Yellow Oil
• Refractive Index: 1.4650
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 95%; 97%

REFERENCES

• Jenkins, T., et al.: J. Med. Chem., 50, 566 (2007)