2-(piperidin-1-yl)propanoic acid

• ChemBase ID: 24652
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(C(=O)O)C)CCCCC1
• Canonical SMILES: CC(C(=O)O)N1CCCCC1
• InChI: InChI=1S/C8H15NO2/c1-7(8(10)11)9-5-3-2-4-6-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: YTWYJCFQNOZVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69181-71-1
• MDL Number: MFCD06801223; MFCD03856596
• PubChem SID: 160987959
• PubChem CID: 3152951

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

• Partition Coefficient: 1.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl