4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butanoic acid

• ChemBase ID: 59785
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: N1(C(=O)CCC(=O)O)CCN(c2ncccc2)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)
• InChIKey: XMGUUCBOUCQYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butanoic acid
• Synonyms: 4-oxo-4-(4-(pyridin-2-yl)piperazin-1-yl)butanoic acid; 4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butanoic acid; 4-Oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-butanoic acid

Database IDs

• MDL Number: MFCD02679824
• PubChem SID: 162064548
• PubChem CID: 735783

CALCULATED PROPERTIES

• Acid pKa: 4.0448055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3189727
• LogD (pH = 7.4): -2.2483423
• Log P: -1.2755477
• Molar Refractivity: 69.8578 cm^3
• Polarizability: 26.35038 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.557

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%