1-propanoylpiperidine-3-carboxylic acid

• ChemBase ID: 37714
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CC)CC(C(=O)O)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-8(11)10-5-3-4-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: OHZLEWCRNCMLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-propanoylpiperidine-3-carboxylic acid
• Synonyms: 1-Propionylpiperidine-3-carboxylic acid; 1-propionyl-3-piperidinecarboxylic acid; 1-propanoylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 926246-53-9
• MDL Number: MFCD09050530
• PubChem SID: 161001021
• PubChem CID: 16778057

CALCULATED PROPERTIES

• Acid pKa: 4.497188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6960503
• LogD (pH = 7.4): -2.464643
• Log P: 0.34661776
• Molar Refractivity: 47.1141 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%