2-{[(tert-butoxy)carbonyl]amino}-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 800250
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c12sc(nc1ccc(c2)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)
• InChIKey: HMAATCOHUYHORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-tert-Butoxycarbonylamino-benzothiazole-6-carboxylic acid

Database IDs

• CAS Number: 225525-50-8

CALCULATED PROPERTIES

• Acid pKa: 3.617355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4872211
• LogD (pH = 7.4): 0.029195106
• Log P: 3.3662658
• Molar Refractivity: 74.1504 cm^3
• Polarizability: 29.121616 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%