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162254457 molecular structure
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3-(2H3)methyl-9H-pyrido[2,3-b]indol-2-amine

ChemBase ID: 160322
Molecular Formular: C12H11N3
Molecular Mass: 197.23584
Monoisotopic Mass: 197.09529737
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)nc(c(c1)C)N
Canonical SMILES:
Cc1cc2c(nc1N)[nH]c1c2cccc1
InChI:
InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)
InChIKey:
IVLCGFRPPGNALI-UHFFFAOYSA-N

Cite this record

CBID:160322 http://www.chembase.cn/molecule-160322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl-9H-pyrido[2,3-b]indol-2-amine
IUPAC Traditional name
3-(2H3)methyl-9H-pyrido[2,3-b]indol-2-amine
Synonyms
2-Amino-3-methyl-α-carboline-d3
3-Methyl-9H-1,9-diazafluoren-2-amine-d3
MeAαC-d3
2-Amino-3-methyl-9H-pyrido[2,3-b]indole-d3
PubChem SID
162254457
PubChem CID
46780312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A617502 external link Add to cart
PubChem 46780312 external link
Data Source Data ID Price
TRC
A617502 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.519978  H Acceptors
H Donor LogD (pH = 5.5) 2.3484316 
LogD (pH = 7.4) 2.5169601  Log P 2.5196283 
Molar Refractivity 61.323 cm3 Polarizability 24.545267 Å3
Polar Surface Area 54.7 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
238-240°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - A617502 external link
A pyrolysate of protein that exhibits potent mutagenic principles toward Salmonella typhimurium TA98 and TA100.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
  • • Eisenbrand & Tang: Toxicology, 84, 1 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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