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

• ChemBase ID: 66508
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: s1c(ncc1Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncc(s1)Br)OC(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,1-3H3,(H,10,11,12)
• InChIKey: OIBKBVFFZYCBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
• Synonyms: N-Boc-2-Amino-5-bromothiazole; tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate

Database IDs

• CAS Number: 405939-39-1
• MDL Number: MFCD07368614
• PubChem SID: 162032246
• PubChem CID: 21300388

CALCULATED PROPERTIES

• Acid pKa: 12.087655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1619933
• LogD (pH = 7.4): 3.16199
• Log P: 3.1619983
• Molar Refractivity: 57.8146 cm^3
• Polarizability: 22.327232 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%