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

• ChemBase ID: 66567
• Molecular Formular: C9H11BrN2O4S
• Molecular Mass: 323.16364
• Monoisotopic Mass: 321.96228984
• SMILES: s1c(nc(c1Br)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C9H11BrN2O4S/c1-9(2,3)16-8(15)12-7-11-4(6(13)14)5(10)17-7/h1-3H3,(H,13,14)(H,11,12,15)
• InChIKey: HESQBOBWSLEMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: N-Boc-2-Amino-5-bromothiazole-4-carboxylic acid

Database IDs

• CAS Number: 914347-09-4
• MDL Number: MFCD08275697
• PubChem SID: 162032304
• PubChem CID: 45036914

CALCULATED PROPERTIES

• Acid pKa: 3.0555267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7936836
• LogD (pH = 7.4): -0.2621995
• Log P: 3.2054317
• Molar Refractivity: 64.6988 cm^3
• Polarizability: 24.884563 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%