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20315-68-8 molecular structure
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6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

ChemBase ID: 37473
Molecular Formular: C12H14N2O
Molecular Mass: 202.25236
Monoisotopic Mass: 202.11061308
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c1c([nH]2)CNCC1)OC
Canonical SMILES:
COc1ccc2c(c1)c1CCNCc1[nH]2
InChI:
InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey:
QYMDEOQLJUUNOF-UHFFFAOYSA-N

Cite this record

CBID:37473 http://www.chembase.cn/molecule-37473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
IUPAC Traditional name
6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
Synonyms
6-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline
6-Methoxy-1,2,3,4-tetrahydro-β-carboline
6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole
Methoxytetrahydro-beta-carboline
6-Methoxytryptoline
Pinoline
CAS Number
20315-68-8
MDL Number
MFCD00012071
PubChem SID
24278180
161000780
PubChem CID
1868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.731968  H Acceptors
H Donor LogD (pH = 5.5) -1.6311463 
LogD (pH = 7.4) -0.2028032  Log P 1.432575 
Molar Refractivity 60.0428 cm3 Polarizability 24.326248 Å3
Polar Surface Area 37.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
219-222 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
UV0725000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
rat ... Htr2a(29595), Htr2c(25187) expand Show data source
Mechanism of Action
CNS stimulant expand Show data source
Monoamine oxidase inhibitor expand Show data source
Purity
97% expand Show data source
Biological Source
Alkaloid from Desmodium pulchellum (Leguminosae) expand Show data source
Application(s)
Antiparkinsonic expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 291552 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Audette, R.C.S. et al., Can. J. Chem., 1970, 48, 149, (isol, uv, ir, pmr, ms)
  • • Ghosal, S., Planta Med., 1972, 21, 200, (deriv)
  • • Filho, D. dos S. et al., Phytochemistry, 1975, 14, 821, (isol, uv, ir, pmr, ms)
  • • Slaviik, J. et al., Coll. Czech. Chem. Comm., 1976, 41, 3343; 1977, 42, 132; 1978, 43, 316, (isol, uv, ir)
  • • Baudouin, G. et al., J. Nat. Prod., 1981, 44, 546, (isol, deriv)
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PATENTS

PATENTS

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INTERNET

INTERNET

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