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68006-83-7 molecular structure
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3-methyl-9H-pyrido[2,3-b]indol-2-amine

ChemBase ID: 78132
Molecular Formular: C12H11N3
Molecular Mass: 197.23584
Monoisotopic Mass: 197.09529737
SMILES and InChIs

SMILES:
[nH]1c2c(cc(c(n2)N)C)c2c1cccc2
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:78132 http://www.chembase.cn/molecule-78132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-9H-pyrido[2,3-b]indol-2-amine
IUPAC Traditional name
2AMINO3METHYL9HPYRIDO23bindole
Synonyms
2-Amino-3-methyl-α-carboline
3-Methyl-9H-1,9-diazafluoren-2-amine
MeAαC
2-Amino-3-methyl-9H-pyrido[2,3-b]indole
CAS Number
68006-83-7
MDL Number
MFCD00210746
PubChem SID
162042953
PubChem CID
62244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62244 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 24.460623 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
Methanol expand Show data source
Apperance
Off-White to Brown Solid expand Show data source
Melting Point
215-218°C expand Show data source
236-238°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant/Mutagen expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR1750T external link
A pyrolysate of protein that exhibits potent mutagenic principles toward Salmonella typhimurium TA98 & TA100.
Toronto Research Chemicals - A617500 external link
A pyrolysate of protein that exhibits potent mutagenic principles toward Salmonella typhimurium TA98 and TA100. 2-Amino-9H-pyrido[2,3-b]indole (AαC) and 2-amino-3-methyl-9H-pyrido[2,3-b]indole (MeAαC) are two mutagenic and carcinogenic heterocyclic amine

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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