2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 42129
• Molecular Formular: C10H10BrNO2S
• Molecular Mass: 288.1609
• Monoisotopic Mass: 286.96156157
• SMILES: N1C(C(=O)O)CSC1c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
• InChIKey: TYLJHTCYCWHWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)-1,3-thiazolane-4-carboxylic acid; 2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylic acid; (R)-2-(4-Bromo-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 294866-41-4; 69570-83-8
• MDL Number: MFCD01067251
• PubChem SID: 162046892
• PubChem CID: 500303

CALCULATED PROPERTIES

• Acid pKa: 2.111155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0932158
• LogD (pH = 7.4): -0.5271727
• Log P: 0.113529146
• Molar Refractivity: 62.8942 cm^3
• Polarizability: 24.924307 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C
• Partition Coefficient: 2.511
• Hydrophobicity(logP): 0.478

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%