tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate

• ChemBase ID: 54959
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CC(C1)CCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h8H,4-7,11H2,1-3H3
• InChIKey: XQNQFOKZUQWWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-aminoethyl)azetidine-1-carboxylate; 3-(2-Aminoethyl)-1-Boc-azetidine; 1-Boc-3-(2-aminoethyl)azetidine; 1-Boc-(3-Aminoethyl)azetidine

Database IDs

• CAS Number: 898271-20-0
• MDL Number: MFCD09878606
• PubChem SID: 162059722
• PubChem CID: 44630603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6555529
• LogD (pH = 7.4): -2.026395
• Log P: 0.35908118
• Molar Refractivity: 55.1885 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 95+%