4-hydroxy-1-(quinoline-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 263146
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H14N2O4/c18-10-7-13(15(20)21)17(8-10)14(19)12-6-5-9-3-1-2-4-11(9)16-12/h1-6,10,13,18H,7-8H2,(H,20,21)
• InChIKey: RKTLPZKLLRRSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(quinoline-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(quinoline-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-(quinolin-2-ylcarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09733017
• PubChem SID: 164319056
• PubChem CID: 16786267

CALCULATED PROPERTIES

• Acid pKa: 3.5594435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.172468
• LogD (pH = 7.4): -2.59425
• Log P: 0.7627827
• Molar Refractivity: 73.1679 cm^3
• Polarizability: 29.408321 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.385

Product Information

• Purity: 95%