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

• ChemBase ID: 67861
• Molecular Formular: C9H13BrN2O2S
• Molecular Mass: 293.18072
• Monoisotopic Mass: 291.98811067
• SMILES: C(=O)(N(C)c1scc(n1)Br)OC(C)(C)C
• Canonical SMILES: CN(c1scc(n1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12(4)7-11-6(10)5-15-7/h5H,1-4H3
• InChIKey: BDDLXGFSUQQZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 697299-87-9
• MDL Number: MFCD09878588
• PubChem SID: 162033596
• PubChem CID: 37818925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0655904
• LogD (pH = 7.4): 3.0655904
• Log P: 3.0655904
• Molar Refractivity: 62.6128 cm^3
• Polarizability: 24.14084 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%