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

• ChemBase ID: 60694
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C12(C(=O)Nc3c1cccc3)OCCO2
• Canonical SMILES: O=C1Nc2c(C31OCCO3)cccc2
• InChI: InChI=1S/C10H9NO3/c12-9-10(13-5-6-14-10)7-3-1-2-4-8(7)11-9/h1-4H,5-6H2,(H,11,12)
• InChIKey: PRMHWSVVQZVDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
• IUPAC Traditional name: 1'H-spiro[1,3-dioxolane-2,3'-indole]-2'-one
• Synonyms: Spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one; Spiro-(1,3-dioxolane-2,3'indolin)-2'-one

Database IDs

• CAS Number: 6714-68-7
• MDL Number: MFCD00173689
• PubChem SID: 162026435
• PubChem CID: 281156

CALCULATED PROPERTIES

• Acid pKa: 11.089579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4341239
• LogD (pH = 7.4): 1.4340407
• Log P: 1.434125
• Molar Refractivity: 49.9989 cm^3
• Polarizability: 18.844702 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%