2-(2-aminoethyl)-2-(2-azaniumylethyl)-1-nitrosohydrazin-1-olate

• ChemBase ID: 155072
• Molecular Formular: C4H13N5O2
• Molecular Mass: 163.17832
• Monoisotopic Mass: 163.10692468
• SMILES: C(CN(CCN)N(N=O)[O-])[NH3+]
• Canonical SMILES: NCCN(N(N=O)[O-])CC[NH3+]
• InChI: InChI=1S/C4H12N5O2/c5-1-3-8(4-2-6)9(11)7-10/h1-6H2/q-1/p+1
• InChIKey: PAOXTYJXTPPVHU-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-2-(2-azaniumylethyl)-1-nitrosohydrazin-1-olate
• IUPAC Traditional name: 2-(2-aminoethyl)-2-(2-ammonioethyl)-1-nitrosohydrazin-1-olate
• Synonyms: 2,2′-(Hydroxynitrosohydrazono)bis-ethanimine; DETA/NO; Diethylenetriamine/nitric oxide adduct

Database IDs

• CAS Number: 146724-94-9
• MDL Number: MFCD00210194
• PubChem SID: 24893279; 162249210
• PubChem CID: 4518

CALCULATED PROPERTIES

• Acid pKa: 12.963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.958884
• LogD (pH = 7.4): -5.3675447
• Log P: -2.136593
• Molar Refractivity: 51.1858 cm^3
• Polarizability: 15.424238 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: off-white solid

Safety Information

• Storage Condition: desiccated; under inert gas
• 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: ≥97% (CHN/NMR)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C4H13N5O2

DETAILS

Sigma Aldrich - D185

Application
Used to produce a controlled release of nitric oxide in solution.
Caution
Air sensitive