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2-[N-(phosphonomethyl)acetamido](1,2-13C2)acetic acid
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ChemBase ID:
159294
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Molecular Formular:
C5H10NO6P
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Molecular Mass:
214.08847957
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Monoisotopic Mass:
214.02831824
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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
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Cite this record
CBID:159294 http://www.chembase.cn/molecule-159294.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[N-(phosphonomethyl)acetamido](1,2-13C2)acetic acid
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IUPAC Traditional name
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[N-(phosphonomethyl)acetamido](13C2)acetic acid
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Synonyms
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N-Acetyl-N-(phosphonomethyl)glycine-13C2,15N
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N-Acetylglyphosate-13C2,15N
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N-Acetyl Glyphosate-13C2,15N
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.5476596
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-6.065715
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LogD (pH = 7.4)
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-7.7397795
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Log P
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-2.0873933
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Molar Refractivity
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40.9206 cm3
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Polarizability
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16.337107 Å3
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Polar Surface Area
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115.14 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent