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

• ChemBase ID: 256913
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(N1C(C(=O)O)CCC1)c1c(O)cccc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccccc1O
• InChI: InChI=1S/C12H13NO4/c14-10-6-2-1-4-8(10)11(15)13-7-3-5-9(13)12(16)17/h1-2,4,6,9,14H,3,5,7H2,(H,16,17)
• InChIKey: RQLIRNHFEYPHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048637
• PubChem SID: 164312823
• PubChem CID: 16776187

CALCULATED PROPERTIES

• Acid pKa: 3.414796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36092195
• LogD (pH = 7.4): -1.7526207
• Log P: 1.71341
• Molar Refractivity: 60.2816 cm^3
• Polarizability: 22.833138 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%