2-(4-bromophenyl)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 812120
• Molecular Formular: C15H18BrNO4S
• Molecular Mass: 388.27672
• Monoisotopic Mass: 387.01399106
• SMILES: S1C(N(C(C1)C(=O)O)C(=O)OC(C)(C)C)c1ccc(cc1)Br
• Canonical SMILES: O=C(N1C(CSC1c1ccc(cc1)Br)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(20)17-11(13(18)19)8-22-12(17)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)
• InChIKey: QBUDEWVBCXLTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-BOC-2-(4-BROMO-PHENYL)-THIAZOLIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 1008262-90-5

CALCULATED PROPERTIES

• Acid pKa: 3.189804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5452986
• LogD (pH = 7.4): 0.38494417
• Log P: 3.8321633
• Molar Refractivity: 87.8893 cm^3
• Polarizability: 34.56131 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%