2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 60344
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: C1(NC(CS1)C(=O)O)c1ccc(c(c1)CN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCOCC1)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-21-14-3-2-11(15-17-13(10-23-15)16(19)20)8-12(14)9-18-4-6-22-7-5-18/h2-3,8,13,15,17H,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: NEDLGKFYBOEPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-[4-Methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01564344
• PubChem SID: 162026085
• PubChem CID: 4744594

CALCULATED PROPERTIES

• Acid pKa: 2.4930387
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3611352
• LogD (pH = 7.4): -1.7174481
• Log P: -1.2363298
• Molar Refractivity: 89.3518 cm^3
• Polarizability: 35.30159 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false