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

• ChemBase ID: 66524
• Molecular Formular: C10H13BrN2O4S
• Molecular Mass: 337.19022
• Monoisotopic Mass: 335.97793991
• SMILES: s1c(nc(c1Br)C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1nc(sc1Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O4S/c1-10(2,3)17-9(15)13-8-12-5(6(11)18-8)7(14)16-4/h1-4H3,(H,12,13,15)
• InChIKey: BUOGHUPVVLMNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-71-6
• MDL Number: MFCD07782035
• PubChem SID: 162032262
• PubChem CID: 45036902

CALCULATED PROPERTIES

• Acid pKa: 12.052233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3513255
• LogD (pH = 7.4): 3.3513165
• Log P: 3.3513258
• Molar Refractivity: 69.4679 cm^3
• Polarizability: 26.894129 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%