(2R,3S)-2,3-diphenyl-1-(propan-2-yl)aziridine

• ChemBase ID: 151817
• Molecular Formular: C17H19N
• Molecular Mass: 237.33946
• Monoisotopic Mass: 237.15174961
• SMILES: CC(C)N1[C@@H]([C@@H]1c1ccccc1)c1ccccc1
• Canonical SMILES: CC(N1[C@H]([C@H]1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C17H19N/c1-13(2)18-16(14-9-5-3-6-10-14)17(18)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t16-,17+,18?
• InChIKey: QZCSIAPWHFXTLJ-JWTNVVGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-diphenyl-1-(propan-2-yl)aziridine
• IUPAC Traditional name: (2S,3R)-1-isopropyl-2,3-diphenylaziridine
• Synonyms: cis-1-Isopropyl-2,3-diphenylaziridine; 顺式-1-异丙基-2,3-二苯基氮丙啶

Database IDs

• CAS Number: 71653-80-0
• MDL Number: MFCD00274266
• PubChem SID: 24868674; 162245963
• PubChem CID: 12038393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6528447
• LogD (pH = 7.4): 4.338618
• Log P: 4.360508
• Molar Refractivity: 75.7521 cm^3
• Polarizability: 30.0327 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Contains: 1-3% sodium hydroxide as inhibitor
• Empirical Formula (Hill Notation): C17H19N

DETAILS

Sigma Aldrich - 452041

Packaging
1 g in glass bottle
250 mg in glass bottle