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

• ChemBase ID: 113840
• Molecular Formular: C10H12BrNOS
• Molecular Mass: 274.17738
• Monoisotopic Mass: 272.98229701
• SMILES: C1(c2cc(c(cc2)OC)Br)NCCS1
• Canonical SMILES: COc1ccc(cc1Br)C1NCCS1
• InChI: InChI=1S/C10H12BrNOS/c1-13-9-3-2-7(6-8(9)11)10-12-4-5-14-10/h2-3,6,10,12H,4-5H2,1H3
• InChIKey: BMDCPEXAUFLROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine
• Synonyms: 2-(3-Bromo-4-methoxyphenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD00518830
• PubChem SID: 162098781
• PubChem CID: 2771067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49013636
• LogD (pH = 7.4): 2.1908445
• Log P: 2.7013595
• Molar Refractivity: 63.5275 cm^3
• Polarizability: 24.99838 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.876

Product Information

• Purity: 95+%