5-(bromomethyl)-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 253757
• Molecular Formular: C8H8BrNOS
• Molecular Mass: 246.12422
• Monoisotopic Mass: 244.95099688
• SMILES: C1(=NCC(O1)CBr)c1sccc1
• Canonical SMILES: BrCC1CN=C(O1)c1cccs1
• InChI: InChI=1S/C8H8BrNOS/c9-4-6-5-10-8(11-6)7-2-1-3-12-7/h1-3,6H,4-5H2
• InChIKey: JNPIBXWWOPXVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-2-(thiophen-2-yl)-4,5-dihydro-1,3-oxazole
• Synonyms: 5-(bromomethyl)-2-thien-2-yl-4,5-dihydro-1,3-oxazole

Database IDs

• MDL Number: MFCD09388789
• PubChem SID: 164309667
• PubChem CID: 17570942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6309252
• LogD (pH = 7.4): 2.6311002
• Log P: 2.6311023
• Molar Refractivity: 52.2239 cm^3
• Polarizability: 19.890232 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%