6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 42455
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-6-7-16(18-12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,22)
• InChIKey: QBGFOAVNQHUNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-Benzylpiperazino)nicotinic acid

Database IDs

• MDL Number: MFCD03791243
• PubChem SID: 162047218
• PubChem CID: 2764429

CALCULATED PROPERTIES

• Acid pKa: 1.7992249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14970498
• LogD (pH = 7.4): -0.11534456
• Log P: -0.058209542
• Molar Refractivity: 86.5621 cm^3
• Polarizability: 32.490223 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229 °C; 228-229°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%