3-(4-iodophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 266255
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c1c(noc1N)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C9H7IN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: MCHPDUJYVJXRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07383026
• PubChem SID: 164322165
• PubChem CID: 3670293

CALCULATED PROPERTIES

• Acid pKa: 15.772398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5600774
• LogD (pH = 7.4): 2.5601752
• Log P: 2.5601764
• Molar Refractivity: 59.5804 cm^3
• Polarizability: 23.490564 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%