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67499-52-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:150528 http://www.chembase.cn/molecule-150528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
6-Bromo-4-methyl-1-phenylanthrapyridone
6-溴-4-甲基-1-苯基蒽并吡啶酮
CAS Number
67499-52-9
MDL Number
MFCD00010031
PubChem SID
162244689
24855578
PubChem CID
105434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
257273 external link Add to cart Please log in.
Data Source Data ID
PubChem 105434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.948996  H Acceptors
H Donor LogD (pH = 5.5) 5.46671 
LogD (pH = 7.4) 5.4667087  Log P 5.46671 
Molar Refractivity 120.4655 cm3 Polarizability 41.159645 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 418 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C23H14BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 257273 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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