3-(4-aminopiperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 295124
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C1CN(CCC1N)CCC(=O)O.Cl
• Canonical SMILES: NC1CCN(CC1)CCC(=O)O.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c9-7-1-4-10(5-2-7)6-3-8(11)12;/h7H,1-6,9H2,(H,11,12);1H
• InChIKey: LWEHMNYLLXVIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(4-Methyl-1-piperazinyl)propionic acid hydrochloride

Database IDs

• PubChem SID: 180680655
• PubChem CID: 73995000

CALCULATED PROPERTIES

• Acid pKa: 3.818491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.040448
• LogD (pH = 7.4): -4.294186
• Log P: -3.3336852
• Molar Refractivity: 46.1539 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%