10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 150528
• Molecular Formular: C23H14BrNO2
• Molecular Mass: 416.26676
• Monoisotopic Mass: 415.02079069
• SMILES: Cc1cc(c2c3c1[nH]c(=O)c(c3c1ccccc1c2=O)c1ccccc1)Br
• Canonical SMILES: Cc1cc(Br)c2c3c1[nH]c(=O)c(c3c1c(c2=O)cccc1)c1ccccc1
• InChI: InChI=1S/C23H14BrNO2/c1-12-11-16(24)19-20-18(14-9-5-6-10-15(14)22(19)26)17(23(27)25-21(12)20)13-7-3-2-4-8-13/h2-11H,1H3,(H,25,27)
• InChIKey: NGLCGJZEUKMFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• Synonyms: 6-Bromo-4-methyl-1-phenylanthrapyridone; 6-溴-4-甲基-1-苯基蒽并吡啶酮

Database IDs

• CAS Number: 67499-52-9
• MDL Number: MFCD00010031
• PubChem SID: 24855578; 162244689
• PubChem CID: 105434

CALCULATED PROPERTIES

• Acid pKa: 12.948996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.46671
• LogD (pH = 7.4): 5.4667087
• Log P: 5.46671
• Molar Refractivity: 120.4655 cm^3
• Polarizability: 41.159645 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 418 nm

Safety Information

• 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: 98%
• Empirical Formula (Hill Notation): C23H14BrNO2

DETAILS

Sigma Aldrich - 257273

Packaging
100 g in glass bottle