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403655-97-0 molecular structure
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(3S)-2-oxooxetan-3-aminium; tetrafluoroboranuide

ChemBase ID: 152540
Molecular Formular: C3H6BF4NO2
Molecular Mass: 174.8898528
Monoisotopic Mass: 175.04277172
SMILES and InChIs

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

Cite this record

CBID:152540 http://www.chembase.cn/molecule-152540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
403655-97-0
MDL Number
MFCD01863773
PubChem SID
24888289
162246685
PubChem CID
16218590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
84985 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8854932  LogD (pH = 7.4) -1.0000927 
Log P -0.96115017  Molar Refractivity 29.8416 cm3
Polarizability 7.8532114 Å3 Polar Surface Area 53.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~150 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -17±2°, c = 1% in DMF expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C3H6NO2 · BF4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 84985 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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