2,9-dimethyl-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

• ChemBase ID: 70545
• Molecular Formular: C22H16N2O2
• Molecular Mass: 340.37464
• Monoisotopic Mass: 340.12117776
• SMILES: c1c2c(cc3[nH]c4ccc(cc4c(=O)c13)C)c(=O)c1cc(ccc1[nH]2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C
• InChI: InChI=1S/C22H16N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-10H,1-2H3,(H,23,25)(H,24,26)
• InChIKey: TXWSZJSDZKWQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyl-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione
• IUPAC Traditional name: 2,9-dimethyl-5,12-dihydro-5,12-diazapentacene-7,14-dione
• Synonyms: 2,9-Dimethylquinolino[2,3-b]-acridine-7,14(5H,12H)-dione; 2,9-Dimethylquinolino[2,3-b]acridine-7,14(5H,12H)-dione

Database IDs

• CAS Number: 980-26-7
• MDL Number: MFCD00071968
• PubChem SID: 162036260
• PubChem CID: 70423

CALCULATED PROPERTIES

• Acid pKa: 17.498148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.4521537
• LogD (pH = 7.4): 7.4521546
• Log P: 7.4521546
• Molar Refractivity: 102.1478 cm^3
• Polarizability: 37.97484 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%