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

• ChemBase ID: 312499
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(c(onc1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cnoc1N
• InChI: InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,11H2
• InChIKey: GWZGFUKSSKIWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64047-49-0
• MDL Number: MFCD01747260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8493925
• LogD (pH = 7.4): 1.8494259
• Log P: 1.8494263
• Molar Refractivity: 51.3947 cm^3
• Polarizability: 20.25885 Å^3
• Polar Surface Area: 52.05 Å^2