1-[(2-hydroxypropyl)(nitroso)amino]propan-2-ol

• ChemBase ID: 131995
• Molecular Formular: C6H14N2O3
• Molecular Mass: 162.18696
• Monoisotopic Mass: 162.10044232
• SMILES: CC(CN(CC(C)O)N=O)O
• Canonical SMILES: CC(CN(CC(O)C)N=O)O
• InChI: InChI=1S/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3
• InChIKey: MNIGYIKCFSPQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxypropyl)(nitroso)amino]propan-2-ol
• IUPAC Traditional name: diisopropanolnitrosamine
• Synonyms: N-Nitrosodiisopropanolamine; 1,1'-(Nitrosoimino)bis-2-propanol; 2,2'-Dihydroxydipropylnitrosamine; DHPN; Di(2-hydroxypropyl)nitrosamine; Diisopropanolnitrosamine; N-Nitrosodiisopropanolamine; Nitrosobis(2-hydroxypropyl)amine; N-Nitrosobis(2-hydroxypropyl)amine

Database IDs

• CAS Number: 53609-64-6
• MDL Number: MFCD00070569
• PubChem SID: 162226272
• PubChem CID: 40828

CALCULATED PROPERTIES

• Acid pKa: 14.913543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50876546
• LogD (pH = 7.4): -0.50844425
• Log P: -0.50844014
• Molar Refractivity: 41.4727 cm^3
• Polarizability: 15.587106 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Thick Yellow Oil; yellow

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: JL9650000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53-23-36/37/39-45
• Storage Temperature: 2-8°C

Product Information

• Impurities: ≤10% Isopropanol(actual content given on label)

DETAILS

Toronto Research Chemicals - N525225

It shows carcinogenicity in the duct cells.

REFERENCES

• Chang, P., et al.: Environ. Mol. Mutagen, 41, 43 (2003)
• Prohaska, J., et al.: Exp. Biol. Med., 228, 959 (2003)
• Abe, K., et al.: Biomed. Res., 26, 187 (2003)
• Abe, M., et al.: J. Toxicol. Pathol., 19, 129 (2003)