5H,10H-benzo[g]isoquinoline-5,10-dione

• ChemBase ID: 147671
• Molecular Formular: C13H7NO2
• Molecular Mass: 209.20018
• Monoisotopic Mass: 209.04767847
• SMILES: c1ccc2c(c1)C(=O)c1ccncc1C2=O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cncc2
• InChI: InChI=1S/C13H7NO2/c15-12-8-3-1-2-4-9(8)13(16)11-7-14-6-5-10(11)12/h1-7H
• InChIKey: ZLLVUAAESHIVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,10H-benzo[g]isoquinoline-5,10-dione
• IUPAC Traditional name: benzo[g]isoquinoline-5,10-dione
• Synonyms: 2-Aza-9,10-anthraquinone; Benz[g]isoquinoline-5,10-dione; 2-氮杂-9,10-蒽醌; 苯并[g]异喹啉-5,10-二酮

Database IDs

• CAS Number: 46492-08-4
• MDL Number: MFCD00010399
• PubChem SID: 162241858; 24857029
• PubChem CID: 100650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7009043
• LogD (pH = 7.4): 1.701032
• Log P: 1.7010336
• Molar Refractivity: 58.9941 cm^3
• Polarizability: 22.405321 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H7NO2

DETAILS

Sigma Aldrich - 282219

Packaging
25 mg in glass bottle