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13010-07-6 molecular structure
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1-nitro-3-nitroso-3-propylguanidine

ChemBase ID: 138218
Molecular Formular: C4H9N5O3
Molecular Mass: 175.14596
Monoisotopic Mass: 175.07053917
SMILES and InChIs

SMILES:
CCCN(C(=N)N[N+](=O)[O-])N=O
Canonical SMILES:
[O-][N+](=O)NC(=N)N(N=O)CCC
InChI:
InChI=1S/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)
InChIKey:
PVVCHFOAZOVDRK-UHFFFAOYSA-N

Cite this record

CBID:138218 http://www.chembase.cn/molecule-138218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-3-nitroso-3-propylguanidine
3-nitro-1-nitroso-1-propylguanidine
IUPAC Traditional name
1-nitro-3-nitroso-3-propylguanidine
3-nitro-1-nitroso-1-propylguanidine
Synonyms
1-Propyl-3-nitro-1-nitrosoguanidine
N′-Nitro-N-nitroso-N-propylguanidine
3-Nitro-1-nitroso-1-propylguanidine
N-Nitroso-N-propyl-N’-nitroguanidine
N-Nitroso-N’-nitro-N-propylguanidine
N-Propyl-N-nitroso-N'-nitroguanidine
N-Propyl-N’-nitro-N-nitrosoguanidine
NSC 33674
N'-Nitro-N-nitroso-N-propylguanidine
1-丙基-3-硝基-1-亚硝基胍
N′-硝基-N-亚硝基-N-丙基胍
3-硝基-1-亚硝基-1-丙基胍
CAS Number
13010-07-6
EC Number
235-856-6
MDL Number
MFCD00007036
PubChem SID
162232476
PubChem CID
9570280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9570280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.965396  H Acceptors
H Donor LogD (pH = 5.5) 0.83391637 
LogD (pH = 7.4) 0.8241111  Log P 0.8344268 
Molar Refractivity 52.2494 cm3 Polarizability 14.288016 Å3
Polar Surface Area 114.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110 °C (dec.)(lit.) expand Show data source
RTECS
MF4643000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-11-23/24/25-36/37/38 expand Show data source
Safety Statements
53-16-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H301-H311-H315-H319-H331-H335-H350 expand Show data source
GHS Precautionary statements
P201-P210-P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CH2N(NO)C(=NH)NHNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 143197 external link
Features and Benefits
Precursor to 1-diazopropane.
Toronto Research Chemicals - N494000 external link
A N-nitroso compound with mutagenicity effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lijinsky, W., et al.: Cancer Res., 34, 225 (1974)
  • • Archer, M., et al.: Cancer Surv., 8, 241 (1974)
  • • Guttenplan, J., et al.: Mutation Res., 233, 177 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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