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1189871-94-0 molecular structure
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2-[(2H3)methyl(nitroso)amino]acetic acid

ChemBase ID: 175515
Molecular Formular: C3H6N2O3
Molecular Mass: 118.09134
Monoisotopic Mass: 118.03784206
SMILES and InChIs

SMILES:
N(CC(=O)O)(C)N=O
Canonical SMILES:
O=NN(CC(=O)O)C
InChI:
InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)
InChIKey:
HJMPSKKJHVWPBK-UHFFFAOYSA-N

Cite this record

CBID:175515 http://www.chembase.cn/molecule-175515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2H3)methyl(nitroso)amino]acetic acid
IUPAC Traditional name
[(2H3)methyl(nitroso)amino]acetic acid
Synonyms
2-[(Methyl-d3)nitrosoamino]acetic Acid
N-(Methyl-d3)-N-nitrosoglycine
NSAR-d3
N-(Methyl-d3)-N-(carboxymethyl)nitrosamine
N-Nitrososarcosine-d3
CAS Number
1189871-94-0
PubChem SID
164231425
PubChem CID
45040118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N546652 external link Add to cart
PubChem 45040118 external link
Data Source Data ID Price
TRC
N546652 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7071903  H Acceptors
H Donor LogD (pH = 5.5) -2.3829856 
LogD (pH = 7.4) -3.8278742  Log P -0.6246161 
Molar Refractivity 26.1351 cm3 Polarizability 9.4833145 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
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Low Melting Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N546652 external link
A labelled carcinogen compound.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lu, S., et al.: Cancer Res., 46, 1485 (1986)
  • • Tricker, A., et al.: Eur. J. Cancer Prev., 6, 226 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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