3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

• ChemBase ID: 85878
• Molecular Formular: C11H6N2O
• Molecular Mass: 182.17814
• Monoisotopic Mass: 182.04801282
• SMILES: n1cccc2c1c1ncccc1C2=O
• Canonical SMILES: O=C1c2cccnc2c2c1cccn2
• InChI: InChI=1S/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H
• InChIKey: PFMTUGNLBQSHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,13-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one; 3,13-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-8-one
• IUPAC Traditional name: 3,13-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one; 3,13-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-8-one
• Synonyms: 4,5-Diazafluoren-9-one; 5H-Pyrido[3',2':4,5]cyclopenta[1,2-b]pyridin-5-one; 4,5-Diaza-9H-fluoren-9-one; 4,5-二氮芴-9-酮

Database IDs

• CAS Number: 50890-67-0
• MDL Number: MFCD00046892
• PubChem SID: 162072994; 24863238
• PubChem CID: 342157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4428715
• LogD (pH = 7.4): 1.4429334
• Log P: 1.4429342
• Molar Refractivity: 50.6539 cm^3
• Polarizability: 20.846422 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C11H6N2O

DETAILS

Sigma Aldrich - 379344

Packaging
1 g in glass bottle