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

• ChemBase ID: 113336
• Molecular Formular: C10H10BrNO2S
• Molecular Mass: 288.1609
• Monoisotopic Mass: 286.96156157
• SMILES: N1C(C(=O)O)CSC1c1cc(Br)ccc1
• Canonical SMILES: OC(=O)C1CSC(N1)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
• InChIKey: LZVZEQCJORCGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(3-Bromophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00176218
• PubChem SID: 162097888
• PubChem CID: 2787214

CALCULATED PROPERTIES

• Acid pKa: 2.0972269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09285497
• LogD (pH = 7.4): -0.5412666
• Log P: 0.11488645
• Molar Refractivity: 62.8942 cm^3
• Polarizability: 24.924334 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Partition Coefficient: 2.548
• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%; 95+%