(5-bromo-1,3-thiazol-2-yl)methanol

• ChemBase ID: 799331
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: C(O)c1sc(cn1)Br
• Canonical SMILES: OCc1ncc(s1)Br
• InChI: InChI=1S/C4H4BrNOS/c5-3-1-6-4(2-7)8-3/h1,7H,2H2
• InChIKey: FZLWVPQHBVSVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1,3-thiazol-2-yl)methanol
• IUPAC Traditional name: (5-bromo-1,3-thiazol-2-yl)methanol
• Synonyms: (5-bromothiazol-2-yl)methanol

Database IDs

• CAS Number: 911052-85-2

CALCULATED PROPERTIES

• Acid pKa: 13.293878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8725948
• LogD (pH = 7.4): 0.87260324
• Log P: 0.8726039
• Molar Refractivity: 34.192 cm^3
• Polarizability: 13.742089 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%