(3S)-2-oxooxetan-3-aminium; tetrafluoroboranuide

• ChemBase ID: 152540
• Molecular Formular: C3H6BF4NO2
• Molecular Mass: 174.8898528
• Monoisotopic Mass: 175.04277172
• SMILES: [B-](F)(F)(F)F.C1[C@@H](C(=O)O1)[NH3+]
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@H]1COC1=O
• InChI: InChI=1S/C3H5NO2.BF4/c4-2-1-6-3(2)5;2-1(3,4)5/h2H,1,4H2;/q;-1/p+1/t2-;/m0./s1
• InChIKey: ZYHZSWQYHKJXBX-DKWTVANSSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-oxooxetan-3-aminium; tetrafluoroboranuide
• IUPAC Traditional name: (3S)-2-oxooxetan-3-aminium tetrafluoroborate
• Synonyms: (S)-3-Amino-2-oxetanone tetrafluoroborate salt; L-Serine β-lactone tetrafluoroborate salt; (S)-3-氨基-2-氧杂环丁酮 四氟硼酸盐; L-丝氨酸 β-内酯 四氟硼酸盐

Database IDs

• CAS Number: 403655-97-0
• MDL Number: MFCD01863773
• PubChem SID: 24888289; 162246685
• PubChem CID: 16218590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8854932
• LogD (pH = 7.4): -1.0000927
• Log P: -0.96115017
• Molar Refractivity: 29.8416 cm^3
• Polarizability: 7.8532114 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~150 °C (dec.)
• Optical Rotation: [α]20/D -17±2°, c = 1% in DMF

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C3H6NO2 · BF4

DETAILS

Sigma Aldrich - 84985

Other Notes
Versatile building block for the synthesis of unnatural (S)-α-amino acids (3-substituted L-alanines)1
Packaging
1 g in glass bottle