5-chloro-3-phenyl-2,1-benzoxazole-6-carboxylic acid

• ChemBase ID: 118071
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: c12c(cc(c(c2)Cl)C(=O)O)noc1c1ccccc1
• Canonical SMILES: OC(=O)c1cc2noc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C14H8ClNO3/c15-11-6-10-12(7-9(11)14(17)18)16-19-13(10)8-4-2-1-3-5-8/h1-7H,(H,17,18)
• InChIKey: AODFWNQXKGIUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-2,1-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-phenyl-2,1-benzoxazole-6-carboxylic acid
• Synonyms: 5-chloro-3-phenyl-2,1-benzisoxazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD16653371
• PubChem SID: 162089745
• PubChem CID: 623480

CALCULATED PROPERTIES

• Acid pKa: 2.7559805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86294234
• LogD (pH = 7.4): 0.04462452
• Log P: 3.5419724
• Molar Refractivity: 70.6529 cm^3
• Polarizability: 28.996933 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.656

Product Information

• Purity: 95+%