3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid

• ChemBase ID: 17781
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(c2ccccn2)CCN(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C12H17N3O2/c16-12(17)4-6-14-7-9-15(10-8-14)11-3-1-2-5-13-11/h1-3,5H,4,6-10H2,(H,16,17)
• InChIKey: XQYZTEXKRYMSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(4-Pyridin-2-yl-piperazin-1-yl)-propionic acid; 3-(4-Pyridin-2-ylpiperazin-1-yl)propanoic acid dihydrochloride; 3-(4-(pyridin-2-yl)piperazin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD01702072
• PubChem SID: 160981088
• PubChem CID: 6485183

CALCULATED PROPERTIES

• Acid pKa: 3.2495646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8443785
• LogD (pH = 7.4): -1.7568369
• Log P: -1.7172917
• Molar Refractivity: 65.4773 cm^3
• Polarizability: 24.781961 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl