3-(3-bromophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 43045
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1c(noc1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1noc(c1)N
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: QDLXPXDDINSMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(3-bromophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(3-bromophenyl)-1,2-oxazol-5-amine; 3-(3-Bromophenyl)-1,2-oxazol-5-amine; 1-(5-Amino-1,2-oxazol-3-yl)-3-bromobenzene; 5-Amino-3-(3-bromophenyl)isoxazole; 3-(3-Bromophenyl)-5-isoxazolamine

Database IDs

• CAS Number: 119162-52-6
• MDL Number: MFCD07787076
• PubChem SID: 162047808
• PubChem CID: 18526076

CALCULATED PROPERTIES

• Acid pKa: 15.769694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3998923
• LogD (pH = 7.4): 2.3999834
• Log P: 2.3999846
• Molar Refractivity: 53.8407 cm^3
• Polarizability: 21.153793 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C; 122 - 124°C
• Hydrophobicity(logP): 2.746

Safety Information

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

Product Information

• Purity: >95%; 95%