6-phenyl-2H,5H-[1,3]dioxolo[4,5-f]indole

• ChemBase ID: 295665
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1ccc(cc1)c1cc2cc3c(cc2[nH]1)OCO3
• Canonical SMILES: c1ccc(cc1)c1[nH]c2c(c1)cc1c(c2)OCO1
• InChI: InChI=1S/C15H11NO2/c1-2-4-10(5-3-1)12-6-11-7-14-15(18-9-17-14)8-13(11)16-12/h1-8,16H,9H2
• InChIKey: OURPDRQDIRKULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2H,5H-[1,3]dioxolo[4,5-f]indole
• IUPAC Traditional name: 6-phenyl-2H,5H-[1,3]dioxolo[4,5-f]indole
• Synonyms: 5,6-Methylenedioxy-2-phenylindole; 5,6-亚甲基二氧-2-苯基吲哚

Database IDs

• CAS Number: 64943-90-4
• MDL Number: MFCD00798602
• PubChem SID: 180681196
• PubChem CID: 4067102

CALCULATED PROPERTIES

• Acid pKa: 15.272909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2624679
• LogD (pH = 7.4): 3.2624679
• Log P: 3.2624679
• Molar Refractivity: 67.9251 cm^3
• Polarizability: 29.028685 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%