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41867-08-7 molecular structure
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2-[methyl(nitroso)amino]-3-phenylpropanoic acid

ChemBase ID: 175486
Molecular Formular: C10H12N2O3
Molecular Mass: 208.21388
Monoisotopic Mass: 208.08479225
SMILES and InChIs

SMILES:
C(C(N(C)N=O)C(=O)O)c1ccccc1
Canonical SMILES:
O=NN(C(C(=O)O)Cc1ccccc1)C
InChI:
InChI=1S/C10H12N2O3/c1-12(11-15)9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,14)
InChIKey:
NXGUHURLWSHFBF-UHFFFAOYSA-N

Cite this record

CBID:175486 http://www.chembase.cn/molecule-175486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[methyl(nitroso)amino]-3-phenylpropanoic acid
IUPAC Traditional name
2-[methyl(nitroso)amino]-3-phenylpropanoic acid
Synonyms
α-(Methylnitrosoamino)benzenepropanoic Acid
N-Methyl-N-nitrosophenylalanine
N-Nitroso-N-methyl-DL-phenylalanine
CAS Number
41867-08-7
PubChem SID
164231396
PubChem CID
46782565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N529950 external link Add to cart
PubChem 46782565 external link
Data Source Data ID Price
TRC
N529950 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0542483  H Acceptors
H Donor LogD (pH = 5.5) 0.2411964 
LogD (pH = 7.4) -1.4116881  Log P 1.6589683 
Molar Refractivity 55.248 cm3 Polarizability 20.716246 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
Apperance
White to Off-White Solid expand Show data source
Melting Point
132-134°C expand Show data source
Storage Condition
-20°C Freezer 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 - N529950 external link
An intermediate for sydnone imines, a new class of mesoionic compounds and some sydnones related to natural α-amino acids.

REFERENCES

REFERENCES

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  • • Liberek, B., et al.: J. Chromatog., 95, 223 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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