2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidine

• ChemBase ID: 113841
• Molecular Formular: C10H12BrNOS
• Molecular Mass: 274.17738
• Monoisotopic Mass: 272.98229701
• SMILES: c1(C2NCCS2)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C1NCCS1)Br
• InChI: InChI=1S/C10H12BrNOS/c1-13-9-3-2-7(11)6-8(9)10-12-4-5-14-10/h2-3,6,10,12H,4-5H2,1H3
• InChIKey: DAMNTCVNVMDBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidine
• Synonyms: 2-(5-Bromo-2-methoxyphenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD01023832
• PubChem SID: 162100193
• PubChem CID: 2771068

CALCULATED PROPERTIES

• Log P: 2.7013595
• Molar Refractivity: 63.5275 cm^3
• Polarizability: 24.99133 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95153797
• LogD (pH = 7.4): 2.4664674

PROPERTIES

Physical Property

• Partition Coefficient: 2.876

Product Information

• Purity: 95+%