tert-butyl N-(4-bromo-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 67230
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: C(=O)(Nc1scc(n1)Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1scc(n1)Br)OC(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12)
• InChIKey: OVRIFGLINJVMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromo-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromo-1,3-thiazol-2-yl)carbamate
• Synonyms: tert-Butyl 4-bromothiazol-2-ylcarbamate

Database IDs

• CAS Number: 944804-88-0
• MDL Number: MFCD11111844
• PubChem SID: 162032966
• PubChem CID: 45117837

CALCULATED PROPERTIES

• Acid pKa: 12.088751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2015238
• LogD (pH = 7.4): 3.201516
• Log P: 3.2015245
• Molar Refractivity: 59.4969 cm^3
• Polarizability: 22.343357 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%