5-bromo-2-methoxy-1,3-thiazole

• ChemBase ID: 64236
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: s1c(ncc1Br)OC
• Canonical SMILES: COc1ncc(s1)Br
• InChI: InChI=1S/C4H4BrNOS/c1-7-4-6-2-3(5)8-4/h2H,1H3
• InChIKey: BGUMXMYDARUQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-methoxy-1,3-thiazole
• Synonyms: 5-Bromo-2-methoxy-1,3-thiazole; 5-Bromo-2-methoxythiazole

Database IDs

• CAS Number: 446287-05-4
• MDL Number: MFCD09025733
• PubChem SID: 162029975
• PubChem CID: 16427134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0933657
• LogD (pH = 7.4): 2.093366
• Log P: 2.093366
• Molar Refractivity: 33.9856 cm^3
• Polarizability: 13.802527 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%