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244-76-8 molecular structure
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9H-pyrido[2,3-b]indole

ChemBase ID: 163654
Molecular Formular: C11H8N2
Molecular Mass: 168.19462
Monoisotopic Mass: 168.06874827
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)nccc1
Canonical SMILES:
c1ccc2c(c1)[nH]c1c2cccn1
InChI:
InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)
InChIKey:
BPMFPOGUJAAYHL-UHFFFAOYSA-N

Cite this record

CBID:163654 http://www.chembase.cn/molecule-163654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-pyrido[2,3-b]indole
IUPAC Traditional name
9H-pyrido[2,3-b]indole
Synonyms
9H-Pyrido[2,3-b]indole
1,9-Diazafluorene 1-Azacarbazole
9H-1,9-Diazafluorene
NSC 67064
α-Carboline
CAS Number
244-76-8
PubChem SID
162257789
PubChem CID
67486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C176600 external link Add to cart
PubChem 67486 external link
Data Source Data ID Price
TRC
C176600 external link Add to cart Please log in.
Data Source Data ID
PubChem 67486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.166034  H Acceptors
H Donor LogD (pH = 5.5) 2.2393334 
LogD (pH = 7.4) 2.2406583  Log P 2.2406752 
Molar Refractivity 51.2679 cm3 Polarizability 21.614838 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
210-212°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C176600 external link
A carcinogenic compound formed during cooking processes

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhang, Y.P., et al.: Environ. Mol. Mutagen., 21, 100 (1993)
  • • Magdo, I., et al.: Cancer Lett., 81, 201 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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