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146724-84-7 molecular structure
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N-{methyl[3-(methylamino)propyl]amino}-N-nitrosohydroxylamine

ChemBase ID: 105339
Molecular Formular: C5H14N4O2
Molecular Mass: 162.19026
Monoisotopic Mass: 162.11167571
SMILES and InChIs

SMILES:
CNCCCN(C)N(O)N=O
Canonical SMILES:
CN(N(N=O)O)CCCNC
InChI:
InChI=1S/C5H14N4O2/c1-6-4-3-5-8(2)9(11)7-10/h6,11H,3-5H2,1-2H3
InChIKey:
AXAGAUVQMYPYHM-UHFFFAOYSA-N

Cite this record

CBID:105339 http://www.chembase.cn/molecule-105339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{methyl[3-(methylamino)propyl]amino}-N-nitrosohydroxylamine
IUPAC Traditional name
N-{methyl[3-(methylamino)propyl]amino}-N-nitrosohydroxylamine
Synonyms
1-Hydroxy-2-oxo-3-(N-methylaminopropyl)-3-methyl-1-triazene
NOC-7
NOC 7
3-(2-Hydroxy-1-Methyl-2-Nitrosohydrazino)-N-Methyl-1-PropanamineDiscontinued
CAS Number
146724-84-7
PubChem SID
162092107
PubChem CID
1383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.970132  H Acceptors
H Donor LogD (pH = 5.5) -4.0810003 
LogD (pH = 7.4) -3.6924415  Log P -0.84706926 
Molar Refractivity 42.7049 cm3 Polarizability 16.04666 Å3
Polar Surface Area 68.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Powder expand Show data source
Storage Condition
-20°C, Desiccate, Store Under Nitrogen expand Show data source
Storage Warning
Store at -20°C, Light and Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02159821 external link
Crystalline
A nitric oxide (NO) donor. Half-life time of NO release at 22 °C and pH 7.4 in 0.1 M phosphate buffer is 10.1 minutes.
Toronto Research Chemicals - H948250 external link
A stable NO-amine complex which can release NO spontaneously under physiological conditions. The half life of NO release in 0.1 M PBS at (pH7.4) at 37?C for 0.1mM NOC 5 is 5 minutes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hrabie, J.A., et al., J. Org. Chem. , 58 : 1472 (1993).
  • • Maragos, C.M., et al., Cancer Res. , 53 : 564 (1993).
  • • Zhang, P. et al.: Circulation, 94, 2235 (1996)
  • • Hrabie, J.A. et al.: J. Org. Chem., 58, 1472 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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