N-{ethyl[2-(ethylamino)ethyl]amino}-N-nitrosohydroxylamine

• ChemBase ID: 105341
• Molecular Formular: C6H16N4O2
• Molecular Mass: 176.21684
• Monoisotopic Mass: 176.12732577
• SMILES: CCNCCN(CC)N(O)N=O
• Canonical SMILES: CCN(N(N=O)O)CCNCC
• InChI: InChI=1S/C6H16N4O2/c1-3-7-5-6-9(4-2)10(12)8-11/h7,12H,3-6H2,1-2H3
• InChIKey: KCXCCSJYRGUQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{ethyl[2-(ethylamino)ethyl]amino}-N-nitrosohydroxylamine
• IUPAC Traditional name: N-{ethyl[2-(ethylamino)ethyl]amino}-N-nitrosohydroxylamine
• Synonyms: 1-Hydroxy-2-oxo-3-(N-ethyl-2-aminoethyl)-3-ethyl-1-triazene; NOC-12

Database IDs

• CAS Number: 146724-89-2
• PubChem SID: 162092108
• PubChem CID: 1656

CALCULATED PROPERTIES

• Acid pKa: 12.964515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3830605
• LogD (pH = 7.4): -2.3892314
• Log P: -0.19341308
• Molar Refractivity: 47.3367 cm^3
• Polarizability: 17.87273 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02159823

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 327 minutes.

REFERENCES

• Hrabie, J.A., et al., J. Org. Chem., 58: 1472 (1993).
• Maragos, C.M.,et al., Cancer Res., 53: 564 (1993).