2-(2,2-diphenylacetyl)-3-hydrazinylidene-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 146241
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: c1ccc(cc1)C(c1ccccc1)C(=O)C1/C(=N/N)/c2ccccc2C1=O
• Canonical SMILES: N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H18N2O2/c24-25-21-17-13-7-8-14-18(17)22(26)20(21)23(27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H,24H2
• InChIKey: QBGMRRUHCFHZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-hydrazinylidene-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-hydrazinylidene-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-1,3-indandione-1-hydrazone

Database IDs

• CAS Number: 5102-79-4
• EC Number: 225-821-3
• MDL Number: MFCD00003783
• PubChem SID: 162240440; 24893608
• PubChem CID: 5375071

CALCULATED PROPERTIES

• Acid pKa: 15.402357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4936314
• LogD (pH = 7.4): 4.495709
• Log P: 4.495735
• Molar Refractivity: 106.3394 cm^3
• Polarizability: 40.27602 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-243 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H18N2O2

DETAILS

Sigma Aldrich - D204838

Packaging
1 g in glass bottle