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10478-42-9 molecular structure
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3-[methyl(nitroso)amino]propanoic acid

ChemBase ID: 175478
Molecular Formular: C4H8N2O3
Molecular Mass: 132.11792
Monoisotopic Mass: 132.05349213
SMILES and InChIs

SMILES:
C(CC(=O)O)N(C)N=O
Canonical SMILES:
O=NN(CCC(=O)O)C
InChI:
InChI=1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)
InChIKey:
JZVIGHIXBBLOEB-UHFFFAOYSA-N

Cite this record

CBID:175478 http://www.chembase.cn/molecule-175478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[methyl(nitroso)amino]propanoic acid
IUPAC Traditional name
3-[methyl(nitroso)amino]propanoic acid
Synonyms
N-Methyl-N-nitroso-β-alanine
3-(Methylnitrosoamino)propanoic Acid
3-(N-Nitroso-N-methylamino)propionic Acid
NMPA
N-Nitroso-N-methyl-3-aminopropionic Acid
CAS Number
10478-42-9
PubChem SID
164231388
PubChem CID
151519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N529200 external link Add to cart
PubChem 151519 external link
Data Source Data ID Price
TRC
N529200 external link Add to cart Please log in.
Data Source Data ID
PubChem 151519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.093186  H Acceptors
H Donor LogD (pH = 5.5) -1.7276748 
LogD (pH = 7.4) -3.3886092  Log P -0.5355318 
Molar Refractivity 30.8345 cm3 Polarizability 11.273721 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Low Melting Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N529200 external link
Tobacco products have been reported to contain various N-nitroso compounds, including several volatile N-nitrosamines. Nitrosamines are known carcinogens in a wide range of animal species. The occurence of N-nitrosamino acids such as N-nitroso-N-methylam

REFERENCES

REFERENCES

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  • • Ohshima, H., et al.: Cancer Lett., 26, 153, (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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