1,2-bis(2H-1,3-benzodioxol-5-yl)-2-hydroxyethan-1-one

• ChemBase ID: 301649
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1cc2c(cc1C(C(=O)c1ccc3c(c1)OCO3)O)OCO2
• Canonical SMILES: O=C(C(c1ccc2c(c1)OCO2)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12O6/c17-15(9-1-3-11-13(5-9)21-7-19-11)16(18)10-2-4-12-14(6-10)22-8-20-12/h1-6,15,17H,7-8H2
• InChIKey: BNSRFLSWNIACBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2H-1,3-benzodioxol-5-yl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1,2-bis(2H-1,3-benzodioxol-5-yl)-2-hydroxyethanone
• Synonyms: (2S)-1,2-Bis(1,3-benzodioxol-5-yl)-2-hydroxyethanone; Piperoin

Database IDs

• CAS Number: 4720-82-5
• MDL Number: MFCD00043584

CALCULATED PROPERTIES

• Acid pKa: 12.555127
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8965416
• LogD (pH = 7.4): 1.8965386
• Log P: 1.8965416
• Molar Refractivity: 74.0547 cm^3
• Polarizability: 29.264233 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KM5538600
• TSCA Listed: 否

Product Information

• Purity: 98%