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

• ChemBase ID: 266361
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1c(noc1N)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Nc1onc(c1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-6-1-5(2-7(11)3-6)8-4-9(12)14-13-8/h1-4H,12H2
• InChIKey: JCTZJUPAALEVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156303
• PubChem SID: 164322271
• PubChem CID: 28603420

CALCULATED PROPERTIES

• Acid pKa: 15.764734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8392408
• LogD (pH = 7.4): 2.8393202
• Log P: 2.8393214
• Molar Refractivity: 55.8275 cm^3
• Polarizability: 22.162395 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%