2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 44467
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C20H19NO5/c22-18-9-7-15(20(23)24)19(21(18)11-13-4-2-1-3-5-13)14-6-8-16-17(10-14)26-12-25-16/h1-6,8,10,15,19H,7,9,11-12H2,(H,23,24)
• InChIKey: QZLGYHOJUHNZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylic acid; 2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 96939-58-1
• MDL Number: MFCD09027173
• PubChem SID: 162049230
• PubChem CID: 24213883

CALCULATED PROPERTIES

• Acid pKa: 3.9430478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0349971
• LogD (pH = 7.4): -0.59158856
• Log P: 2.599234
• Molar Refractivity: 92.5038 cm^3
• Polarizability: 36.289585 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%