bis(4-chlorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 265916
• Molecular Formular: C15H10Cl2N2O
• Molecular Mass: 305.1587
• Monoisotopic Mass: 304.01701831
• SMILES: c1(c(noc1N)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(N)onc1c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10Cl2N2O/c16-11-5-1-9(2-6-11)13-14(19-20-15(13)18)10-3-7-12(17)8-4-10/h1-8H,18H2
• InChIKey: DLJUSOPVEJABLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12653035
• PubChem SID: 164321826
• PubChem CID: 43335823

CALCULATED PROPERTIES

• Acid pKa: 15.865061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4864907
• LogD (pH = 7.4): 4.486546
• Log P: 4.4865465
• Molar Refractivity: 80.9637 cm^3
• Polarizability: 33.08039 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.601

Product Information

• Purity: 95%