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136587-13-8 molecular structure
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N-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amino]-N-nitrosohydroxylamine

ChemBase ID: 105674
Molecular Formular: C10H26N6O2
Molecular Mass: 262.35244
Monoisotopic Mass: 262.2117241
SMILES and InChIs

SMILES:
NCCCNCCCCN(CCCN)N(O)N=O
Canonical SMILES:
NCCCNCCCCN(N(N=O)O)CCCN
InChI:
InChI=1S/C10H26N6O2/c11-5-3-8-13-7-1-2-9-15(10-4-6-12)16(18)14-17/h13,18H,1-12H2
InChIKey:
QPIOUFBAROSIAN-UHFFFAOYSA-N

Cite this record

CBID:105674 http://www.chembase.cn/molecule-105674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amino]-N-nitrosohydroxylamine
IUPAC Traditional name
N-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amino]-N-nitrosohydroxylamine
Synonyms
Spermine NONOate
SPER/NO
(Z)-1-[N-(3-Ammoniopropyl)-N-[4-(3-aminopropylammonio)butyl]amino]-diazen-1-ium-1,2-diolate
SPERMINE bis(NITRIC OXIDE)ADDUCT
N1-[4-[1-(3-Aminopropyl)-2-hydroxy-2-nitrosohydrazinyl]butyl]-1,3-propanediamine
Spermine Bis(NO) Adduct
Spermine Bis (Nitric Oxide) Adduct
CAS Number
136587-13-8
PubChem SID
162093641
PubChem CID
5259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.968816  H Acceptors
H Donor LogD (pH = 5.5) -10.718046 
LogD (pH = 7.4) -8.436363  Log P -1.8037547 
Molar Refractivity 72.9799 cm3 Polarizability 28.261627 Å3
Polar Surface Area 120.21 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
105-107°C expand Show data source
Storage Condition
-70°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02193716 external link
Purity: >98%
A nitric oxide donor that releases nitric oxide (NO) into aqueous solutions.
Toronto Research Chemicals - S680500 external link
A reagent which releases Nitric Oxide into aqueous solutions at controlled rates for in vitro studies.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Keefer, L.K., et al., Methods in Enzymol. , 268 : 281-293, (1996).
  • • Maragos, C.M., et al.: J. Med. Chem., 34, 3242 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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