Home > Compound List > Compound details
3589-72-8 molecular structure
click picture or here to close

6-methoxy-1-methyl-9H-pyrido[3,4-b]indole

ChemBase ID: 131462
Molecular Formular: C13H12N2O
Molecular Mass: 212.24718
Monoisotopic Mass: 212.09496301
SMILES and InChIs

SMILES:
Cc1c2c(ccn1)c1cc(ccc1[nH]2)OC
Canonical SMILES:
COc1ccc2c(c1)c1ccnc(c1[nH]2)C
InChI:
InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3
InChIKey:
XYYVPBBISSKKQB-UHFFFAOYSA-N

Cite this record

CBID:131462 http://www.chembase.cn/molecule-131462.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1-methyl-9H-pyrido[3,4-b]indole
IUPAC Traditional name
6-methoxyharman
Synonyms
6-Methoxyharman
6-甲氧基哈尔满
CAS Number
3589-72-8
MDL Number
MFCD01544241
PubChem SID
162225740
PubChem CID
5376026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M1751 external link Add to cart Please log in.
Data Source Data ID
PubChem 5376026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.848737  H Acceptors
H Donor LogD (pH = 5.5) 1.0731393 
LogD (pH = 7.4) 1.815204  Log P 1.8469121 
Molar Refractivity 62.37 cm3 Polarizability 26.53297 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
UV0168000 expand Show data source
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle