5'-bromo-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one

• ChemBase ID: 297519
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1cc2c(cc1Br)C1(C(=O)N2)OCCO1
• Canonical SMILES: O=C1Nc2c(C31OCCO3)cc(cc2)Br
• InChI: InChI=1S/C10H8BrNO3/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: GQAJPVMAVMEQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-bromo-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
• IUPAC Traditional name: 5'-bromo-1'H-spiro[1,3-dioxolane-2,3'-indole]-2'-one
• Synonyms: 5-Bromoisatin 3-(ethylene acetal); 5'-Bromospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one; 5'-溴螺(1,3-二噁戊环并-2,3'-吲哚)-2'(1'H)-酮

Database IDs

• CAS Number: 75822-54-7
• MDL Number: MFCD00097597
• PubChem SID: 180683050
• PubChem CID: 2732922

CALCULATED PROPERTIES

• Acid pKa: 11.061221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2028766
• LogD (pH = 7.4): 2.2027876
• Log P: 2.2028775
• Molar Refractivity: 57.6217 cm^3
• Polarizability: 21.799896 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WH1306502
• TSCA Listed: 否

Product Information

• Purity: 99%