1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 11445
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H13NO3/c17-14-8-11(15(18)19)9-16(14)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2,(H,18,19)
• InChIKey: XARHILSRKCHUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxylic acid; 1-Naphthalen-1-yl-5-oxo-pyrrolidine-3-carboxylic acid; 1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 340319-91-7
• MDL Number: MFCD02197525
• PubChem SID: 160974752
• PubChem CID: 2760161

CALCULATED PROPERTIES

• Acid pKa: 4.375748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5161509
• LogD (pH = 7.4): -1.2364246
• Log P: 1.670154
• Molar Refractivity: 69.4683 cm^3
• Polarizability: 28.01366 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.895

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%