benzyl azetidine-3-carboxylate hydrochloride

• ChemBase ID: 248069
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(C1CNC1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(C1CNC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(10-6-12-7-10)14-8-9-4-2-1-3-5-9;/h1-5,10,12H,6-8H2;1H
• InChIKey: DFAUYTXJVMVKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl azetidine-3-carboxylate hydrochloride
• IUPAC Traditional name: benzyl azetidine-3-carboxylate hydrochloride
• Synonyms: benzyl azetidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD20528804
• PubChem SID: 164303979
• PubChem CID: 71758381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8773605
• LogD (pH = 7.4): -0.42609748
• Log P: 1.1732769
• Molar Refractivity: 52.947 cm^3
• Polarizability: 21.091562 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%