4-methylpiperidin-2-imine; acetic acid

• ChemBase ID: 171565
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1CNC(=N)CC1C.CC(=O)O
• Canonical SMILES: CC1CCNC(=N)C1.CC(=O)O
• InChI: InChI=1S/C6H12N2.C2H4O2/c1-5-2-3-8-6(7)4-5;1-2(3)4/h5H,2-4H2,1H3,(H2,7,8);1H3,(H,3,4)
• InChIKey: QNJYWSIQJFUBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidin-2-imine; acetic acid
• IUPAC Traditional name: 4-methylpiperidin-2-imine; acetic acid
• Synonyms: 2-Imino-4-methylpiperidine, Acetate

Database IDs

• CAS Number: 165383-72-2
• PubChem SID: 164227475
• PubChem CID: 53229995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.139711
• LogD (pH = 7.4): -2.1390893
• Log P: 0.27573997
• Molar Refractivity: 43.8795 cm^3
• Polarizability: 12.913929 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-182°C

DETAILS

Toronto Research Chemicals - I425500

A potent inhibitor of human iNOS (hNOS II).

REFERENCES

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