tert-butyl 3-(aminomethyl)azetidine-1-carboxylate

• ChemBase ID: 54949
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1C(CN1C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6,10H2,1-3H3
• InChIKey: XSJPKMUFBHSIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(aminomethyl)azetidine-1-carboxylate; 3-(Aminomethyl)-1-(tert-butoxycarbonyl)azetidine; 3-(Aminomethyl)azetidine, N1-BOC protected; 1-Boc-3-Aminomethylazetidine; 1-Boc-(3-Aminomethyl)azetidine; 1-tert-Butoxycarbonyl-3-(aminomethyl)azetidine; 1-Boc-3-(aminomethyl)azetidine; tert-Butyl 3-(methylamino)azetidine-1-carboxylate; 1-Boc-3-(methylamino)azetidine; 3-Aminomethyl-azetidine-1-carboxylic acid tert-butyl ester; tert-butyl 3-(aminomethyl)azetidine-1-carboxylate; 1-Boc-3-(氨甲基)吖丁啶

Database IDs

• CAS Number: 325775-44-8; 454703-20-9
• MDL Number: MFCD08752496; MFCD01861762
• PubChem SID: 162059712
• PubChem CID: 10679125

CALCULATED PROPERTIES

• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8315692
• LogD (pH = 7.4): -2.08886
• Log P: 0.17559168
• Molar Refractivity: 50.2267 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.906

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%