benzyl N-(azetidin-3-yl)carbamate hydrochloride

• ChemBase ID: 278847
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(NC1CNC1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(NC1CNC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(13-10-6-12-7-10)15-8-9-4-2-1-3-5-9;/h1-5,10,12H,6-8H2,(H,13,14);1H
• InChIKey: IUCDRWXBDJDFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(azetidin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(azetidin-3-yl)carbamate hydrochloride
• Synonyms: benzyl N-(azetidin-3-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD11101353
• PubChem SID: 164334757
• PubChem CID: 44828568

CALCULATED PROPERTIES

• Acid pKa: 14.308483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0278862
• LogD (pH = 7.4): -0.6500888
• Log P: 1.0609907
• Molar Refractivity: 56.0244 cm^3
• Polarizability: 22.230495 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%