3-(5-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 274352
• Molecular Formular: C13H8BrFN2OS
• Molecular Mass: 339.1828232
• Monoisotopic Mass: 337.95247411
• SMILES: c1(c(noc1N)c1sc(cc1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(N)onc1c1ccc(s1)Br
• InChI: InChI=1S/C13H8BrFN2OS/c14-10-6-5-9(19-10)12-11(13(16)18-17-12)7-1-3-8(15)4-2-7/h1-6H,16H2
• InChIKey: BXXLZSMGVCTZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(5-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD12653048
• PubChem SID: 164330262
• PubChem CID: 43335878

CALCULATED PROPERTIES

• Acid pKa: 15.803751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1330476
• LogD (pH = 7.4): 4.1330557
• Log P: 4.1330557
• Molar Refractivity: 75.2431 cm^3
• Polarizability: 30.49178 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 4.053

Product Information

• Purity: 95%