2-(nitroamino)ethan-1-ol

• ChemBase ID: 175185
• Molecular Formular: C2H6N2O3
• Molecular Mass: 106.08064
• Monoisotopic Mass: 106.03784206
• SMILES: OCCN[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)NCCO
• InChI: InChI=1S/C2H6N2O3/c5-2-1-3-4(6)7/h3,5H,1-2H2
• InChIKey: LATUZCZOMGJGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(nitroamino)ethan-1-ol
• IUPAC Traditional name: 2-(nitroamino)ethanol
• Synonyms: 2-(Nitroamino)ethanol

Database IDs

• CAS Number: 74386-82-6
• PubChem SID: 164231095
• PubChem CID: 17879829

CALCULATED PROPERTIES

• Acid pKa: 11.161866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0128889
• LogD (pH = 7.4): -1.0129547
• Log P: -1.0128881
• Molar Refractivity: 23.1974 cm^3
• Polarizability: 8.260609 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 37-39°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N491750

Used in the preparation of N-alkylnitratoethyl nitramines as energetic plasticizers for explosives and propellants.