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21236-68-0 molecular structure
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7-methoxy-1,2-dimethyl-2H-pyrido[3,4-b]indole

ChemBase ID: 173754
Molecular Formular: C14H14N2O
Molecular Mass: 226.27376
Monoisotopic Mass: 226.11061308
SMILES and InChIs

SMILES:
c12c3c(nc1cc(cc2)OC)c(n(cc3)C)C
Canonical SMILES:
COc1ccc2c(c1)nc1c2ccn(c1C)C
InChI:
InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3
InChIKey:
SNPOLGTUMADPOR-UHFFFAOYSA-N

Cite this record

CBID:173754 http://www.chembase.cn/molecule-173754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1,2-dimethyl-2H-pyrido[3,4-b]indole
IUPAC Traditional name
7-methoxy-1,2-dimethylpyrido[3,4-b]indole
Synonyms
7-Methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indolium
N-Methylharmine
2-Methyl Harmine
CAS Number
21236-68-0
PubChem SID
164229664
PubChem CID
160853

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M311925 external link Add to cart
PubChem 160853 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 160853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.845758  LogD (pH = 7.4) 2.8516028 
Log P 2.851678  Molar Refractivity 67.3259 cm3
Polarizability 28.304392 Å3 Polar Surface Area 27.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M311925 external link
A synthetic harmane derivative which shows antiserotonin, MAO-inhibitory, and anticoronary, blocking effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pifl, C., et al.: J. Neurosci., 13, 4246 (1993)
  • • Matsubara, K., et al.: J. Neurochem., 70, 727 (1993)
  • • Matsubara, K., et al.: Eur. J. Pharmacol., 348, 77 (1993)
  • • Storch, A., et al.: Biochem. Pharmacol., 63, 909 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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