3-(piperazin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 262631
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C(=O)(CCN1CCNCC1)O.Cl
• Canonical SMILES: OC(=O)CCN1CCNCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c10-7(11)1-4-9-5-2-8-3-6-9;/h8H,1-6H2,(H,10,11);1H
• InChIKey: LKGGGCRIBKTIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(piperazin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13195863
• PubChem SID: 164318541
• PubChem CID: 45792114

CALCULATED PROPERTIES

• Acid pKa: 3.69873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3987079
• LogD (pH = 7.4): -3.2188275
• Log P: -3.22141
• Molar Refractivity: 41.5275 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.644

Product Information

• Purity: 95%