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

• ChemBase ID: 289203
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: Cl.CN(C1CNC1)C(=O)OCc1ccccc1
• Canonical SMILES: CN(C(=O)OCc1ccccc1)C1CNC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-14(11-7-13-8-11)12(15)16-9-10-5-3-2-4-6-10;/h2-6,11,13H,7-9H2,1H3;1H
• InChIKey: UGSMXDFCWUYBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171130-36-1
• PubChem SID: 180674734
• PubChem CID: 53346599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7970616
• LogD (pH = 7.4): -0.40392655
• Log P: 1.2846668
• Molar Refractivity: 60.9211 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%