2-amino-5-bromo-3-[(tert-butoxy)carbonyl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 796990
• Molecular Formular: C9H13BrN2O4S
• Molecular Mass: 325.17952
• Monoisotopic Mass: 323.97793991
• SMILES: S1C(N(C(=C1Br)C(=O)O)C(=O)OC(C)(C)C)N
• Canonical SMILES: NC1SC(=C(N1C(=O)OC(C)(C)C)C(=O)O)Br
• InChI: InChI=1S/C9H13BrN2O4S/c1-9(2,3)16-8(15)12-4(6(13)14)5(10)17-7(12)11/h7H,11H2,1-3H3,(H,13,14)
• InChIKey: JHGFWYRRUDNRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-3-[(tert-butoxy)carbonyl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-bromo-3-(tert-butoxycarbonyl)-2H-1,3-thiazole-4-carboxylic acid
• Synonyms: N-Boc-2-AMino-5-broMothiazole-4-carboxylic acid

Database IDs

• CAS Number: 914347-09-4

CALCULATED PROPERTIES

• Acid pKa: 2.8029718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40170372
• LogD (pH = 7.4): -0.48662192
• Log P: 0.44722852
• Molar Refractivity: 76.6979 cm^3
• Polarizability: 26.405605 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%