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30248-47-6 molecular structure
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(2R)-1-nitrosoazetidine-2-carboxylic acid

ChemBase ID: 175434
Molecular Formular: C4H6N2O3
Molecular Mass: 130.10204
Monoisotopic Mass: 130.03784206
SMILES and InChIs

SMILES:
N1([C@H](CC1)C(=O)O)N=O
Canonical SMILES:
O=NN1CC[C@@H]1C(=O)O
InChI:
InChI=1S/C4H6N2O3/c7-4(8)3-1-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m1/s1
InChIKey:
ZRTLYYKIFSGFIC-GSVOUGTGSA-N

Cite this record

CBID:175434 http://www.chembase.cn/molecule-175434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-nitrosoazetidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-nitrosoazetidine-2-carboxylic acid
Synonyms
1-Nitroso-2(S)-azetidinecarboxylic Acid
N-Nitroso-L-azetidine-2-Carboxylic Acid
CAS Number
30248-47-6
PubChem SID
164231344
PubChem CID
71751120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N524975 external link Add to cart
PubChem 71751120 external link
Data Source Data ID Price
TRC
N524975 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5739825  H Acceptors
H Donor LogD (pH = 5.5) -2.3947434 
LogD (pH = 7.4) -3.7644632  Log P -0.5425706 
Molar Refractivity 28.7768 cm3 Polarizability 10.590749 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
106-107°C (dec) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Lijinsky, W., et al.: Tetrahedron, 26, 5137 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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