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

• ChemBase ID: 70808
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: C(=O)(Nc1nc(sc1)Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1csc(n1)Br)OC(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-5-4-14-6(9)10-5/h4H,1-3H3,(H,11,12)
• InChIKey: DWCKSUYBQZIMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245647-95-3
• MDL Number: MFCD12032212
• PubChem SID: 162036518
• PubChem CID: 52987861

CALCULATED PROPERTIES

• Acid pKa: 12.601507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2015243
• LogD (pH = 7.4): 3.2015219
• Log P: 3.2015245
• Molar Refractivity: 59.4969 cm^3
• Polarizability: 22.367117 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.809

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%