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62450-07-1 molecular structure
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1-methyl-5H-pyrido[4,3-b]indol-3-amine

ChemBase ID: 160248
Molecular Formular: C12H11N3
Molecular Mass: 197.23584
Monoisotopic Mass: 197.09529737
SMILES and InChIs

SMILES:
Nc1cc2[nH]c3ccccc3c2c(n1)C
Canonical SMILES:
Nc1nc(C)c2c(c1)[nH]c1c2cccc1
InChI:
InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)
InChIKey:
LKKMLIBUAXYLOY-UHFFFAOYSA-N

Cite this record

CBID:160248 http://www.chembase.cn/molecule-160248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5H-pyrido[4,3-b]indol-3-amine
IUPAC Traditional name
1-methyl-5H-pyrido[4,3-b]indol-3-amine
Synonyms
1-Methyl-5H-pyrido[4,3-b]indol-3-amine
1-Methyl-3-amino-5H-pyrido[4,3-b]indole
Trp-P-2
Tryptophan p 2
3-Amino-1-methyl-5H-pyrido[4,3-b]indoleDISCONTINUED See A618001
CAS Number
62450-07-1
PubChem SID
162254383
PubChem CID
5284476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618000 external link Add to cart
PubChem 5284476 external link
Data Source Data ID Price
TRC
A618000 external link Add to cart Please log in.
Data Source Data ID
PubChem 5284476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.090482  H Acceptors
H Donor LogD (pH = 5.5) -0.18369637 
LogD (pH = 7.4) -0.022494655  Log P 1.770115 
Molar Refractivity 60.9207 cm3 Polarizability 25.17859 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
Dimethyl Sulfoxide expand Show data source
Apperance
Beige-Brown Crystalline Solid expand Show data source
Melting Point
>300°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mutation Research, 187, 99-103 (1984)
  • • Eisenbrand & Tang: Toxicology, 84, 1 (1984)
  • • Sugimura, T., et al.: Mutation Research, 290, 43 (1984)
  • • Ohgaki, H., et al.: Carcinogenesis, 5, 921 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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