tert-butyl N-(azetidin-3-yl)carbamate hydrochloride

• ChemBase ID: 54944
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(NC1CNC1)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CNC1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-8(2,3)12-7(11)10-6-4-9-5-6;/h6,9H,4-5H2,1-3H3,(H,10,11);1H
• InChIKey: VLOLOLUAVFGUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(azetidin-3-yl)carbamate hydrochloride
• Synonyms: tert-butyl N-(azetidin-3-yl)carbamate hydrochloride; 3-N-Boc-Aminoazetidine hydrochloride

Database IDs

• CAS Number: 217806-26-3
• MDL Number: MFCD09839423
• PubChem SID: 162059707
• PubChem CID: 22101213

CALCULATED PROPERTIES

• Acid pKa: 14.538144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6983998
• LogD (pH = 7.4): -1.320603
• Log P: 0.39047724
• Molar Refractivity: 45.2174 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%