8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline

• ChemBase ID: 74014
• Molecular Formular: C14H10N4O
• Molecular Mass: 250.2554
• Monoisotopic Mass: 250.08546096
• SMILES: n1c2c(no1)CCc1nnc(cc21)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2c(c1)c1nonc1CC2
• InChI: InChI=1S/C14H10N4O/c1-2-4-9(5-3-1)13-8-10-11(15-16-13)6-7-12-14(10)18-19-17-12/h1-5,8H,6-7H2
• InChIKey: OYSHBJLBHAYFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline
• IUPAC Traditional name: 8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline
• Synonyms: 8,9-Dihydro-3-phenyl-1,2,5-oxadiazol[3,4-f]cinnoline; 8-phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline

Database IDs

• CAS Number: 302788-80-3
• MDL Number: MFCD00474164
• PubChem SID: 162038933
• PubChem CID: 2837746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7417201
• LogD (pH = 7.4): 1.7417486
• Log P: 1.7417489
• Molar Refractivity: 71.096 cm^3
• Polarizability: 28.388817 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%