2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 163783
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C1CN(CC(N1c1ncccc1C(=O)O)c1ccccc1)C
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)c1ncccc1C(=O)O
• InChI: InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22)
• InChIKey: HCVDLMUVEGPGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic Acid; 1-(3-Carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine

Database IDs

• CAS Number: 61338-13-4
• PubChem SID: 162257918
• PubChem CID: 9839188

CALCULATED PROPERTIES

• Acid pKa: 2.2036326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.094568245
• LogD (pH = 7.4): -0.03737999
• Log P: 0.035091452
• Molar Refractivity: 86.2323 cm^3
• Polarizability: 32.491104 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methano
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C179055

Mirtazapine (M365000) impurity.

REFERENCES

• Reddy, T. et al.; J. Liq. Chromatogr. R. T. 31, 1204 (2008)