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

• ChemBase ID: 272395
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c1(cc(on1)N)c1c(I)cccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1I
• InChI: InChI=1S/C9H7IN2O/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: ZWPSDSULPKZXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156300
• PubChem SID: 164328305
• PubChem CID: 28603415

CALCULATED PROPERTIES

• Acid pKa: 15.745861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.560116
• LogD (pH = 7.4): 2.5601757
• Log P: 2.5601764
• Molar Refractivity: 59.5804 cm^3
• Polarizability: 23.496729 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%