• ChemBase ID: 134091
• Molecular Formular: C4H13N5O2
• Molecular Mass: 163.17832
• Monoisotopic Mass: 163.10692468
• SMILES: C(CN(CCN)/[N+](=N\O)/[O-])N
• Canonical SMILES: NCCN(/[N+](=N\O)/[O-])CCN
• InChI: InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/b9-7+
• InChIKey: YNRCBOXEDICOIX-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: DETA NONOate; NOC-18; 3,3-Bis(aminoethyl)-1-hydroxy-2-oxo-1-triazene; 2,2′-(Hydroxynitrosohydrazino)bis-ethanamine

Database IDs

• CAS Number: 146724-94-9
• MDL Number: MFCD00278808
• PubChem SID: 162228368; 24890998
• PubChem CID: 1606

CALCULATED PROPERTIES

• Acid pKa: 13.43293
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -9.597691
• LogD (pH = 7.4): -8.009434
• Log P: -3.5523145
• Molar Refractivity: 42.5331 cm^3
• Polarizability: 15.752521 Å^3
• Polar Surface Area: 116.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - A5581

Application
3,3-Bis(aminoethyl)-1-hydroxy-2-oxo-1-triazene has been used to provide insight into the molecular pathways that may contribute to the beneficial effects of nicorandil in the cardiovascular system. 3,3-Bis(aminoethyl)-1-hydroxy-2-oxo-1-triazene causes the release of nitric oxide spontaneously in a rate-controlled manner.