tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 34906
• Molecular Formular: C9H13BrN2O2S
• Molecular Mass: 293.18072
• Monoisotopic Mass: 291.98811067
• SMILES: c1(nc(cs1)CBr)NC(=O)OC(C)(C)C
• Canonical SMILES: BrCc1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: KBGNMMALBRNKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09751127
• PubChem SID: 160998213
• PubChem CID: 25219566

CALCULATED PROPERTIES

• Acid pKa: 12.110143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0814433
• LogD (pH = 7.4): 3.0814507
• Log P: 3.081459
• Molar Refractivity: 63.3601 cm^3
• Polarizability: 23.995169 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false