1-benzyl 2-methyl (2S)-aziridine-1,2-dicarboxylate

• ChemBase ID: 149490
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: COC(=O)[C@@H]1CN1C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c1-16-11(14)10-7-13(10)12(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13?/m0/s1
• InChIKey: GTZJUBQWCWZING-NKUHCKNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S)-aziridine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S)-aziridine-1,2-dicarboxylate
• Synonyms: Methyl (S)-(-)-N-Z-aziridine-2-carboxylate; (S)-(-)-N-Z-氮杂环丙烷-2-羧酸甲酯

Database IDs

• CAS Number: 104597-98-0
• MDL Number: MFCD06799020
• PubChem SID: 24873860; 162243655
• PubChem CID: 643464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4251368
• LogD (pH = 7.4): 1.4251368
• Log P: 1.4251368
• Molar Refractivity: 59.1255 cm^3
• Polarizability: 23.360073 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-165 °C/2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.19 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Optical Rotation: [α]20/D -25°, c = 1 in toluene

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H13NO4

DETAILS

Sigma Aldrich - 516031

Packaging
5 g in glass bottle