3-(5-bromofuran-2-yl)-1,2-oxazol-5-amine

• ChemBase ID: 277544
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: c1(cc(on1)N)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1noc(c1)N
• InChI: InChI=1S/C7H5BrN2O2/c8-6-2-1-5(11-6)4-3-7(9)12-10-4/h1-3H,9H2
• InChIKey: MTDQAANDQCLXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703132
• PubChem SID: 164333454
• PubChem CID: 20983347

CALCULATED PROPERTIES

• Acid pKa: 15.529926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1605834
• LogD (pH = 7.4): 1.1605867
• Log P: 1.1605867
• Molar Refractivity: 46.0136 cm^3
• Polarizability: 18.282143 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%