6-(dimethylamino)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 815662
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1C(=O)c2cc(ccc2C1)N(C)C
• Canonical SMILES: CN(c1ccc2c(c1)C(=O)CC2)C
• InChI: InChI=1S/C11H13NO/c1-12(2)9-5-3-8-4-6-11(13)10(8)7-9/h3,5,7H,4,6H2,1-2H3
• InChIKey: KXXBCLXQAHWNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-(dimethylamino)-2,3-dihydroinden-1-one
• Synonyms: 6-(dimethylamino)-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 58161-22-1

CALCULATED PROPERTIES

• Acid pKa: 16.621027
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9364765
• LogD (pH = 7.4): 1.9444966
• Log P: 1.9445999
• Molar Refractivity: 54.1543 cm^3
• Polarizability: 19.99688 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%