2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 796809
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: s1c(nc(c1)C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1scc(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18)
• InChIKey: FMSFMUBALWPCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)thiazole-4-carboxylic acid

Database IDs

• CAS Number: 668484-45-5

CALCULATED PROPERTIES

• Acid pKa: 3.9243336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6311305
• LogD (pH = 7.4): -0.98670435
• Log P: 2.2150304
• Molar Refractivity: 77.803 cm^3
• Polarizability: 29.504295 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%