methyl (2S)-aziridine-2-carboxylate

• ChemBase ID: 801052
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C1[C@H](N1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CN1
• InChI: InChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3/t3-/m0/s1
• InChIKey: ZWCVDRJTYFIPIV-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-aziridine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-aziridine-2-carboxylate
• Synonyms: (S)-Aziridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 75154-69-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5327215
• LogD (pH = 7.4): -0.52862227
• Log P: -0.52856976
• Molar Refractivity: 23.3234 cm^3
• Polarizability: 9.7096 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%