3-(piperazin-1-yl)propanoic acid

• ChemBase ID: 14501
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(CCC(=O)O)CCNCC1
• Canonical SMILES: OC(=O)CCN1CCNCC1
• InChI: InChI=1S/C7H14N2O2/c10-7(11)1-4-9-5-2-8-3-6-9/h8H,1-6H2,(H,10,11)
• InChIKey: RSEHHYMPNZWTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(piperazin-1-yl)propanoic acid
• Synonyms: 3-Piperazin-1-yl-propionic acid; 1-(2-Carboxyethyl)piperazine; 3-(Piperazin-1-yl)propanoic acid; 3-Piperazinopropionic acid; 3-(1-Piperazinyl)propionic acid

Database IDs

• CAS Number: 27245-31-4
• MDL Number: MFCD03161179
• Beilstein Number: 125453
• PubChem SID: 160977808
• PubChem CID: 1837374

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

• Melting Point: 199-201°C
• Hydrophobicity(logP): -2.644

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC); 95%; 98%
• Empirical Formula (Hill Notation): C7H14N2O2

DETAILS

Sigma Aldrich - 728179

Packaging
1 g in glass bottle