• ChemBase ID: 132532
• Molecular Formular: C6H16N4O2
• Molecular Mass: 176.21684
• Monoisotopic Mass: 176.12732577
• SMILES: CCNCCN(CC)/[N+](=N/O)/[O-]
• Canonical SMILES: [O-]/[N+](=N\O)/N(CC)CCNCC
• InChI: InChI=1S/C6H16N4O2/c1-3-7-5-6-9(4-2)10(12)8-11/h7,11H,3-6H2,1-2H3/b10-8-
• InChIKey: DPKCLDSTXVCYSN-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: NOC-12; 3-Ethyl-3-(ethylaminoethyl)-1-hydroxy-2-oxo-1-triazene

Database IDs

• CAS Number: 146724-89-2
• MDL Number: MFCD00674898
• PubChem SID: 162226809
• PubChem CID: 1656

CALCULATED PROPERTIES

• Acid pKa: 13.580083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8706365
• LogD (pH = 7.4): -4.0414
• Log P: -1.6091346
• Molar Refractivity: 48.8551 cm^3
• Polarizability: 17.87273 Å^3
• Polar Surface Area: 76.61 Å^2
• Rotatable Bonds: 6
• 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: ≥90%

DETAILS

Sigma Aldrich - E3145

Application
Stable complex releases NO under physiological conditions without a cofactor. Half-life in solution = 327 min.