4-[(2H3)methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol

• ChemBase ID: 174120
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1ccncc1C(CCCO)N(C)N=O
• Canonical SMILES: OCCCC(c1cccnc1)N(N=O)C
• InChI: InChI=1S/C10H15N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3
• InChIKey: IIDMFFRDEFHWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H₃)methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol
• IUPAC Traditional name: 4-[(^2H₃)methyl(nitroso)amino]-4-(pyridin-3-yl)butan-1-ol
• Synonyms: δ-[(Methyl-d3)nitrosoamino]-3-pyridinebutanol; iso-NNAL-d3; 4-[N-(Methyl-d3)-N-nitrosamino]-4-(3-pyridyl)butane-1-ol

Database IDs

• CAS Number: 1184990-35-9
• PubChem SID: 164230030
• PubChem CID: 46782284

CALCULATED PROPERTIES

• Acid pKa: 15.97135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42497194
• LogD (pH = 7.4): 0.49146676
• Log P: 0.492402
• Molar Refractivity: 57.9787 cm^3
• Polarizability: 21.739998 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Tan Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M325702

A toxic and carcinogenic labelled agent in dry and moist snuff.

REFERENCES

• Idris, A.M., et al.: Carcinogenesis, 13, 1001 (1992)
• Ren Q., et al.: Drug Metab. Dispos., 28, 1352 (1992)
• Brown, B., et al.: Mutat. Res., 494, 21 (1992)