4,6-dimethylpiperidin-2-imine; acetic acid

• ChemBase ID: 171563
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1C(NC(=N)CC1C)C.CC(=O)O
• Canonical SMILES: CC1CC(C)NC(=N)C1.CC(=O)O
• InChI: InChI=1S/C7H14N2.C2H4O2/c1-5-3-6(2)9-7(8)4-5;1-2(3)4/h5-6H,3-4H2,1-2H3,(H2,8,9);1H3,(H,3,4)
• InChIKey: OXYQAAFAOLLIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpiperidin-2-imine; acetic acid
• IUPAC Traditional name: 4,6-dimethylpiperidin-2-imine; acetic acid
• Synonyms: 3,4,5,6-Tetrahydro-4,6-dimethyl-2-pyridinamine Acetate; 2-Imino-4,6-dimethylpiperidine, Acetate

Database IDs

• CAS Number: 165383-79-9
• PubChem SID: 164227473
• PubChem CID: 55251674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7231295
• LogD (pH = 7.4): -1.7220094
• Log P: 0.692315
• Molar Refractivity: 48.2983 cm^3
• Polarizability: 14.756851 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 153-156°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I409000

A potent inhibitor of human iNOS (hNOS II).

REFERENCES

• Webber, R.K., et al.: J. Med. Chem., 41, 1, 96 (1998)