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

• ChemBase ID: 272744
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(cc(on1)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1noc(c1)N
• InChI: InChI=1S/C9H6Cl2N2O/c10-5-1-2-6(7(11)3-5)8-4-9(12)14-13-8/h1-4H,12H2
• InChIKey: AMDYYTRPAZZNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07383038
• PubChem SID: 164328654
• PubChem CID: 3824249

CALCULATED PROPERTIES

• Acid pKa: 15.736371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8392706
• LogD (pH = 7.4): 2.8393207
• Log P: 2.8393214
• Molar Refractivity: 55.8275 cm^3
• Polarizability: 22.176325 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%