5,6,7,12,13,14-hexahydro-5,12-diazapentacene-6,7,13,14-tetrone

• ChemBase ID: 141724
• Molecular Formular: C20H10N2O4
• Molecular Mass: 342.3044
• Monoisotopic Mass: 342.06405681
• SMILES: c1ccc2c(c1)c(=O)c1c([nH]2)c(=O)c2c(=O)c3ccccc3[nH]c2c1=O
• Canonical SMILES: O=c1c2c([nH]c3c(c2=O)cccc3)c(=O)c2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C20H10N2O4/c23-17-9-5-1-3-7-11(9)21-15-13(17)19(25)16-14(20(15)26)18(24)10-6-2-4-8-12(10)22-16/h1-8H,(H,21,23)(H,22,24)
• InChIKey: KSLLMGLKCVSKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,12,13,14-hexahydro-5,12-diazapentacene-6,7,13,14-tetrone
• IUPAC Traditional name: 5,12-dihydro-5,12-diazapentacene-6,7,13,14-tetrone
• Synonyms: Quinacridonequinone; 喹吖啶酮醌

Database IDs

• CAS Number: 1503-48-6
• EC Number: 216-125-0
• MDL Number: MFCD06798069
• PubChem SID: 162235958; 24882628
• PubChem CID: 73920

CALCULATED PROPERTIES

• Acid pKa: 4.433452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5295382
• LogD (pH = 7.4): 1.970225
• Log P: 3.4355416
• Molar Refractivity: 98.6114 cm^3
• Polarizability: 34.527958 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H10N2O4

DETAILS

Sigma Aldrich - 634484

Packaging
1, 5 g in glass bottle
10 g in poly bottle