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161091-55-0 molecular structure
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1,5,6-trimethyl-1H-imidazo[4,5-b]pyridin-2-amine

ChemBase ID: 160526
Molecular Formular: C9H12N4
Molecular Mass: 176.21838
Monoisotopic Mass: 176.1061964
SMILES and InChIs

SMILES:
c1(c(nc2c(c1)n(c(n2)N)C)C)C
Canonical SMILES:
Cc1nc2nc(n(c2cc1C)C)N
InChI:
InChI=1S/C9H12N4/c1-5-4-7-8(11-6(5)2)12-9(10)13(7)3/h4H,1-3H3,(H2,10,11,12)
InChIKey:
GWMHBZDOVFZVQC-UHFFFAOYSA-N

Cite this record

CBID:160526 http://www.chembase.cn/molecule-160526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5,6-trimethyl-1H-imidazo[4,5-b]pyridin-2-amine
IUPAC Traditional name
1,5,6-trimethylimidazo[4,5-b]pyridin-2-amine
Synonyms
1,5,6-Trimethyl-1H-imidazo[4,5-b]pyridin-2-amine
TMIP
2-Amino-1,5,6-trimethylimidazo [4,5-b] Pyridine
CAS Number
161091-55-0
PubChem SID
162254661
PubChem CID
4113847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A630850 external link Add to cart
PubChem 4113847 external link
Data Source Data ID Price
TRC
A630850 external link Add to cart Please log in.
Data Source Data ID
PubChem 4113847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.65935105  LogD (pH = 7.4) 1.0807333 
Log P 1.0906278  Molar Refractivity 53.0875 cm3
Polarizability 19.510355 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
250-252°C expand Show data source
Storage Condition
Refrigerator 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 - A630850 external link
A potential food mutagen.

REFERENCES

REFERENCES

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  • • Borgen, E., et al.: Food Chem., 74, 11 (2001)
  • • Busquets, R., et al.: J. Agric. Food Chem., 54, 8376 (2001)
  • • Knize, M., et al.: Environ. Mol. Mutagen., 47, 226 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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