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1346598-31-9 molecular structure
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2-[N-(phosphonomethyl)acetamido](1,2-13C2)acetic acid

ChemBase ID: 159294
Molecular Formular: C5H10NO6P
Molecular Mass: 214.08847957
Monoisotopic Mass: 214.02831824
SMILES and InChIs

SMILES:
[13CH2]([15N](CP(=O)(O)O)C(=O)C)[13C](=O)O
Canonical SMILES:
O[13C](=O)[13CH2][15N](C(=O)C)CP(=O)(O)O
InChI:
InChI=1S/C5H10NO6P/c1-4(7)6(2-5(8)9)3-13(10,11)12/h2-3H2,1H3,(H,8,9)(H2,10,11,12)/i2+1,5+1,6+1
InChIKey:
BFECXRMSKVFCNB-OEKWKHNNSA-N

Cite this record

CBID:159294 http://www.chembase.cn/molecule-159294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[N-(phosphonomethyl)acetamido](1,2-13C2)acetic acid
IUPAC Traditional name
[N-(phosphonomethyl)acetamido](13C2)acetic acid
Synonyms
N-Acetyl-N-(phosphonomethyl)glycine-13C2,15N
N-Acetylglyphosate-13C2,15N
N-Acetyl Glyphosate-13C2,15N
CAS Number
1346598-31-9
PubChem SID
162253429
PubChem CID
71312906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A178247 external link Add to cart
PubChem 71312906 external link
Data Source Data ID Price
TRC
A178247 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5476596  H Acceptors
H Donor LogD (pH = 5.5) -6.065715 
LogD (pH = 7.4) -7.7397795  Log P -2.0873933 
Molar Refractivity 40.9206 cm3 Polarizability 16.337107 Å3
Polar Surface Area 115.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
60-65°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere 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 - A178247 external link
A labelled metabolite of the pesticide Glyphosphate (G765000).

REFERENCES

REFERENCES

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  • • Siehl, D.L. et al.: J. Biol. Chem., 282, 11446 (2007)
  • • Env. Prot. Agen. EPA: Fed. Reg., 74, 67129 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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