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219959-85-0 molecular structure
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9-(4-nitrophenyl)-9H-pyrido[3,4-b]indole

ChemBase ID: 175371
Molecular Formular: C17H11N3O2
Molecular Mass: 289.28814
Monoisotopic Mass: 289.08512661
SMILES and InChIs

SMILES:
c12c(n(c3c1ccnc3)c1ccc(cc1)[N+](=O)[O-])cccc2
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)n1c2ccccc2c2c1cncc2
InChI:
InChI=1S/C17H11N3O2/c21-20(22)13-7-5-12(6-8-13)19-16-4-2-1-3-14(16)15-9-10-18-11-17(15)19/h1-11H
InChIKey:
XJFIJMUNORMRCD-UHFFFAOYSA-N

Cite this record

CBID:175371 http://www.chembase.cn/molecule-175371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
IUPAC Traditional name
9-(4-nitrophenyl)pyrido[3,4-b]indole
Synonyms
Nitrophenylnorharman
9-(4-Nitrophenyl)-9H-pyrido[3,4-b]indole
9-(4'-Nitrophenyl)-9H-pyrido[3,4-b]indole
CAS Number
219959-85-0
PubChem SID
164231281
PubChem CID
5239144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N504500 external link Add to cart
PubChem 5239144 external link
Data Source Data ID Price
TRC
N504500 external link Add to cart Please log in.
Data Source Data ID
PubChem 5239144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2588177  LogD (pH = 7.4) 3.3906612 
Log P 3.3927  Molar Refractivity 93.6336 cm3
Polarizability 34.355953 Å3 Polar Surface Area 63.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Dark Yellow Solid expand Show data source
Melting Point
178-180°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N504500 external link
A mutagenic compound.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sinha, R., et al.: Food Chem. Toxicol., 36, 279 (1998)
  • • Totsuka, Y., et al.: Carcinogenesis, 19, 11, 1995 (1998)
  • • Debruin, L., et al.: Chem. Res. Toxicol., 12, 78 (1998)
  • • Hada, N., et al.: Mutat. Res., 493, 115 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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