1-nitro-3-nitroso-3-propylguanidine

• ChemBase ID: 138218
• Molecular Formular: C4H9N5O3
• Molecular Mass: 175.14596
• Monoisotopic Mass: 175.07053917
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 13010-07-6
• EC Number: 235-856-6
• MDL Number: MFCD00007036
• PubChem SID: 162232476
• PubChem CID: 9570280

CALCULATED PROPERTIES

• Acid pKa: 8.965396
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.83391637
• LogD (pH = 7.4): 0.8241111
• Log P: 0.8344268
• Molar Refractivity: 52.2494 cm^3
• Polarizability: 14.288016 Å^3
• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C (dec.)(lit.)

Safety Information

• RTECS: MF4643000
• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-11-23/24/25-36/37/38
• Safety Statements: 53-16-22-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H311-H315-H319-H331-H335-H350
• GHS Precautionary statements: P201-P210-P261-P280-P301 + P310-P305 + P351 + P338
• 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

Product Information

• Purity: 98%
• Linear Formula: CH3CH2CH2N(NO)C(=NH)NHNO2

DETAILS

Sigma Aldrich - 143197

Features and Benefits
Precursor to 1-diazopropane.

Toronto Research Chemicals - N494000

A N-nitroso compound with mutagenicity effects.

REFERENCES

• 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)