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874819-71-3 molecular structure
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N-(diaminophosphoryl)-2-nitroaniline

ChemBase ID: 175369
Molecular Formular: C6H9N4O3P
Molecular Mass: 216.134421
Monoisotopic Mass: 216.0412268
SMILES and InChIs

SMILES:
c1ccc(c(c1)NP(=O)(N)N)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccccc1NP(=O)(N)N
InChI:
InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13)
InChIKey:
GDPVISFVPDYFPN-UHFFFAOYSA-N

Cite this record

CBID:175369 http://www.chembase.cn/molecule-175369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(diaminophosphoryl)-2-nitroaniline
IUPAC Traditional name
N-(diaminophosphoryl)-2-nitroaniline
Synonyms
N-(2-Nitrophenyl)phosphoric Triamide
(2-Nitrophenyl)phosphoric Triamide
CAS Number
874819-71-3
PubChem SID
164231279
PubChem CID
11672960

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N504475 external link Add to cart
PubChem 11672960 external link
Data Source Data ID Price
TRC
N504475 external link Add to cart Please log in.
Data Source Data ID
PubChem 11672960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0104985  H Acceptors
H Donor LogD (pH = 5.5) -1.0249208 
LogD (pH = 7.4) -1.7506346  Log P -0.923113 
Molar Refractivity 51.2571 cm3 Polarizability 19.778494 Å3
Polar Surface Area 126.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N504475 external link
(2-Nitrophenyl)phosphoric triamide is used in the preparation of N-phenylphosphoric acid triamides derivatives as agents for regulating or inhibiting enzymatic urea hydrolysis.

REFERENCES

REFERENCES

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  • • Benini, S., et al.: Eur. J. Biochem., 239, 61 (1996)
  • • Witte, C., et al.: Plant Physiol., 128, 1129 (1996)
  • • Krajewska, B., rt al.: Bioorg. Chem. 35, 355 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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