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162254605 molecular structure
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4bH-pyrido[2,3-b]indol-2-amine

ChemBase ID: 160470
Molecular Formular: C11H9N3
Molecular Mass: 183.20926
Monoisotopic Mass: 183.0796473
SMILES and InChIs

SMILES:
C1=CC2C(=Nc3c2ccc(n3)N)C=C1
Canonical SMILES:
Nc1ccc2c(n1)N=C1C2C=CC=C1
InChI:
InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-7H,(H2,12,14)
InChIKey:
PDOGMEOTHUKLHD-UHFFFAOYSA-N

Cite this record

CBID:160470 http://www.chembase.cn/molecule-160470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4bH-pyrido[2,3-b]indol-2-amine
IUPAC Traditional name
4bH-pyrido[2,3-b]indol-2-amine
Synonyms
3H-AC
9H-1,9-Diazafluoren-2-amine
AaC
2-Amino-9H-pyrido[2,3-b]indole-3H
PubChem SID
162254605
PubChem CID
4340771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629005 external link Add to cart
PubChem 4340771 external link
Data Source Data ID Price
TRC
A629005 external link Add to cart Please log in.
Data Source Data ID
PubChem 4340771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.694309  H Acceptors
H Donor LogD (pH = 5.5) 2.0903165 
LogD (pH = 7.4) 2.1311684  Log P 2.1317158 
Molar Refractivity 60.9849 cm3 Polarizability 20.389475 Å3
Polar Surface Area 51.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629005 external link
A pyrolysate that exhibited mutagenic activity toward Salmonella typhimurium TA98 and TA100 from the pyrolytic products of soybean globulin.

REFERENCES

REFERENCES

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  • • Biochem. Biophys. Res. Commun., 83, 915 (1978)
  • • Sugimura, T., et al.: Mutation Research, 290, 43 (1978)
  • • Eisenbrand & Tang: Toxicology, 84, 1 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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