tert-butyl N-(2-bromo-1,3-thiazol-5-yl)carbamate

• ChemBase ID: 68364
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: C(=O)(Nc1sc(nc1)Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cnc(s1)Br)OC(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-5-4-10-6(9)14-5/h4H,1-3H3,(H,11,12)
• InChIKey: DXTQRJCFSNCPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromo-1,3-thiazol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromo-1,3-thiazol-5-yl)carbamate
• Synonyms: tert-Butyl (2-bromothiazol-5-yl)carbamate

Database IDs

• CAS Number: 1094070-77-5
• MDL Number: MFCD13195442
• PubChem SID: 162034095
• PubChem CID: 46911876

CALCULATED PROPERTIES

• Acid pKa: 11.14733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7730608
• LogD (pH = 7.4): 2.772989
• Log P: 2.773063
• Molar Refractivity: 58.3433 cm^3
• Polarizability: 22.373472 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+%