2-(piperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 13447
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CCCN(C1)C(C(=O)O)C.Cl
• Canonical SMILES: CC(C(=O)O)N1CCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-7(8(10)11)9-5-3-2-4-6-9;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: YYSCWMPFKRPNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-yl)propanoic acid hydrochloride
• Synonyms: 2-Piperidin-1-yl-propionic acid hydrochloride; 2-(piperidin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06801223
• PubChem SID: 160976754
• PubChem CID: 12455410

CALCULATED PROPERTIES

• Acid pKa: 1.9352968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6433024
• LogD (pH = 7.4): -1.6435429
• Log P: -1.6432446
• Molar Refractivity: 42.7086 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.419

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%