2-(4-methoxyphenyl)-1,3-thiazolidine

• ChemBase ID: 12618
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: C1(NCCS1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C10H13NOS/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-5,10-11H,6-7H2,1H3
• InChIKey: OQFUUZFCTONCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Methoxyphenyl)-1,3-thiazolane; 2-(4-Methoxyphenyl)-1,3-thiazolidine; 2-(4-Methoxy-phenyl)-thiazolidine

Database IDs

• CAS Number: 31404-08-7
• MDL Number: MFCD00222821
• PubChem SID: 160975925
• PubChem CID: 98272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39435667
• LogD (pH = 7.4): 1.3282204
• Log P: 1.9326068
• Molar Refractivity: 55.9047 cm^3
• Polarizability: 22.23573 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C
• Partition Coefficient: 2.043

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%