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

• ChemBase ID: 299754
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1(CN(C1)C(=O)OC(C)(C)C)NCCC
• Canonical SMILES: CCCNC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-6-12-9-7-13(8-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
• InChIKey: XAPPBFZZMSZHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(propylamino)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(propylamino)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(n-propylamino)azetidine-1-carboxylate; 1-Boc-3-(n-propylamino)azetidine

Database IDs

• MDL Number: MFCD18326837
• PubChem SID: 180685285
• PubChem CID: 63302789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5693333
• LogD (pH = 7.4): -0.13933884
• Log P: 1.4934837
• Molar Refractivity: 59.3867 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%