methyl 1-(triphenylmethyl)aziridine-2-carboxylate

• ChemBase ID: 174448
• Molecular Formular: C23H21NO2
• Molecular Mass: 343.41834
• Monoisotopic Mass: 343.15722892
• SMILES: N1(CC1C(=O)OC)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21NO2/c1-26-22(25)21-17-24(21)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3
• InChIKey: QGSITPKXYQEFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(triphenylmethyl)aziridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(triphenylmethyl)aziridine-2-carboxylate
• Synonyms: (2S)-1-(Triphenylmethyl)-2-aziridinecarboxylic Acid Methyl Ester; Methyl (S)-N-Tritylaziridine-2-carboxylate

Database IDs

• CAS Number: 75154-68-6
• PubChem SID: 164230358
• PubChem CID: 291744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.00778
• LogD (pH = 7.4): 5.0113873
• Log P: 5.011433
• Molar Refractivity: 103.6683 cm^3
• Polarizability: 40.318657 Å^3
• Polar Surface Area: 29.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 123-125°C

Safety Information

• Storage Condition: Refrigerator