6-methyl-5H,6H-isoindolo[2,1-a]quinazolin-5-one

• ChemBase ID: 253364
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: c12n(cc3c2cccc3)c2c(c(=O)n1C)cccc2
• Canonical SMILES: Cn1c(=O)c2ccccc2n2c1c1ccccc1c2
• InChI: InChI=1S/C16H12N2O/c1-17-15-12-7-3-2-6-11(12)10-18(15)14-9-5-4-8-13(14)16(17)19/h2-10H,1H3
• InChIKey: AZCKQYSBRWHJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5H,6H-isoindolo[2,1-a]quinazolin-5-one
• IUPAC Traditional name: 6-methylisoindolo[2,1-a]quinazolin-5-one
• Synonyms: 6-Methyl-6H-isoindolo[2,1-a]quinazolin-5-one

Database IDs

• CAS Number: 26963-26-8
• MDL Number: MFCD00525118
• PubChem SID: 164309274
• PubChem CID: 3957364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2859
• LogD (pH = 7.4): 2.2859
• Log P: 2.2859
• Molar Refractivity: 84.1053 cm^3
• Polarizability: 30.028652 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%