2-[4-(benzyloxy)phenyl]-1,3-thiazolidine

• ChemBase ID: 44313
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: C1(NCCS1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: C1CSC(N1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H17NOS/c1-2-4-13(5-3-1)12-18-15-8-6-14(7-9-15)16-17-10-11-19-16/h1-9,16-17H,10-12H2
• InChIKey: FYAJTHNVORAUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-1,3-thiazolidine
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-1,3-thiazolidine
• Synonyms: 2-[4-(Benzyloxy)phenyl]-1,3-thiazolane; 2-[4-(Benzyloxy)phenyl]-1,3-thiazolidine

Database IDs

• CAS Number: 937602-44-3
• MDL Number: MFCD09027139
• PubChem SID: 162049076
• PubChem CID: 18526235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3340329
• LogD (pH = 7.4): 3.0560453
• Log P: 3.65708
• Molar Refractivity: 80.5173 cm^3
• Polarizability: 31.85541 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

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

Product Information

• Purity: >95%