lithium(1+) ion (2S)-aziridine-2-carboxylate

• ChemBase ID: 152725
• Molecular Formular: C3H4LiNO2
• Molecular Mass: 93.01036
• Monoisotopic Mass: 93.04020792
• SMILES: [Li+].C1[C@H](N1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@@H]1CN1.[Li+]
• InChI: InChI=1S/C3H5NO2.Li/c5-3(6)2-1-4-2;/h2,4H,1H2,(H,5,6);/q;+1/p-1/t2-;/m0./s1
• InChIKey: ZGQWDLXRNCMIHH-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (2S)-aziridine-2-carboxylate
• IUPAC Traditional name: lithium(1+) ion (2S)-aziridine-2-carboxylate
• Synonyms: L-Aziridine-2-carboxylic acid lithium salt; Lithium L-aziridine-2-carboxylate; L-氮杂环丙烷-2-羧酸 锂盐; L-氮丙啶-2-羧酸锂

Database IDs

• CAS Number: 67413-27-8
• MDL Number: MFCD00077654
• PubChem SID: 162246868; 24847228
• PubChem CID: 23680485

CALCULATED PROPERTIES

• Acid pKa: 2.209716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9770749
• LogD (pH = 7.4): -3.6160364
• Log P: -2.9595652
• Molar Refractivity: 29.3914 cm^3
• Polarizability: 7.5448327 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -42±2°, c = 1% in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (dried material, NT)
• Impurities: ~3% water
• Empirical Formula (Hill Notation): C3H4LiNO2

DETAILS

Sigma Aldrich - 11558

Other Notes
Chiral building block; protected derivatives are used for the synthesis of various amino acids by ring-opening with nucleophiles 1,2,3
Packaging
50 mg in glass bottle