methyl (2S)-1-(triphenylmethyl)aziridine-2-carboxylate

• ChemBase ID: 149219
• Molecular Formular: C23H21NO2
• Molecular Mass: 343.41834
• Monoisotopic Mass: 343.15722892
• SMILES: COC(=O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CN1C(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/t21-,24?/m0/s1
• InChIKey: QGSITPKXYQEFIR-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(triphenylmethyl)aziridine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(triphenylmethyl)aziridine-2-carboxylate
• Synonyms: Methyl (S)-(-)-1-tritylaziridine-2-carboxylate; (S)-(-)-1-三苯甲基氮丙啶-2-羧酸甲酯

Database IDs

• CAS Number: 75154-68-6
• MDL Number: MFCD01863736
• PubChem SID: 24873859; 162243387
• PubChem CID: 11142453

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

• Melting Point: 124-128 °C(lit.)
• Optical Rotation: [α]23/D -88.6°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H21NO2

DETAILS

Sigma Aldrich - 516015

Packaging
5 g in glass bottle