4-hydroxy-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 257282
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: N1(C(=O)c2c(O)cccc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccccc1O
• InChI: InChI=1S/C12H13NO5/c14-7-5-9(12(17)18)13(6-7)11(16)8-3-1-2-4-10(8)15/h1-4,7,9,14-15H,5-6H2,(H,17,18)
• InChIKey: PVCOHHPYNDLMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045230
• PubChem SID: 164313192
• PubChem CID: 16772903

CALCULATED PROPERTIES

• Acid pKa: 3.3147874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6040194
• LogD (pH = 7.4): -2.9244006
• Log P: 0.5657124
• Molar Refractivity: 61.5995 cm^3
• Polarizability: 23.512173 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%