2-benzoyl-3-phenylaziridine

• ChemBase ID: 240763
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: C1(NC1c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C1NC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15(12-9-5-2-6-10-12)14-13(16-14)11-7-3-1-4-8-11/h1-10,13-14,16H
• InChIKey: SUHPZGRFOCEHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-phenylaziridine
• IUPAC Traditional name: 2-benzoyl-3-phenylaziridine
• Synonyms: phenyl(3-phenylaziridin-2-yl)methanone

Database IDs

• MDL Number: MFCD00608911
• PubChem SID: 164296673
• PubChem CID: 296660

CALCULATED PROPERTIES

• Acid pKa: 17.462025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8163135
• LogD (pH = 7.4): 2.8633811
• Log P: 2.8640153
• Molar Refractivity: 66.6542 cm^3
• Polarizability: 26.32763 Å^3
• Polar Surface Area: 39.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%