potassium 3-(piperazin-1-yl)propanoate

• ChemBase ID: 257018
• Molecular Formular: C7H13KN2O2
• Molecular Mass: 196.28862
• Monoisotopic Mass: 196.06140935
• SMILES: C(=O)(CCN1CCNCC1)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CCN1CCNCC1.[K+]
• InChI: InChI=1S/C7H14N2O2.K/c10-7(11)1-4-9-5-2-8-3-6-9;/h8H,1-6H2,(H,10,11);/q;+1/p-1
• InChIKey: JXRMHYVTEKVPKN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-(piperazin-1-yl)propanoate
• IUPAC Traditional name: potassium 3-(piperazin-1-yl)propanoate
• Synonyms: potassium 3-piperazin-1-ylpropanoate

Database IDs

• MDL Number: MFCD11099551
• PubChem SID: 164312928
• PubChem CID: 42958977

CALCULATED PROPERTIES

• Acid pKa: 3.69873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3987079
• LogD (pH = 7.4): -3.2188275
• Log P: -3.22141
• Molar Refractivity: 52.3646 cm^3
• Polarizability: 16.368118 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -3.454

Product Information

• Purity: 95%