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20289-27-4 molecular structure
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7-(benzyloxy)-1H-indole

ChemBase ID: 12184
Molecular Formular: C15H13NO
Molecular Mass: 223.26982
Monoisotopic Mass: 223.09971404
SMILES and InChIs

SMILES:
[nH]1ccc2cccc(c12)OCc1ccccc1
Canonical SMILES:
c1ccc(cc1)COc1cccc2c1[nH]cc2
InChI:
InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14/h1-10,16H,11H2
InChIKey:
DIGZMTAFOACVBW-UHFFFAOYSA-N

Cite this record

CBID:12184 http://www.chembase.cn/molecule-12184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(benzyloxy)-1H-indole
IUPAC Traditional name
7-(benzyloxy)-1H-indole
Synonyms
7-Benzyloxyindole
7-(Phenylmethoxy)indole
NSC 92526
7-Benzyloxyindole
7-(Phenylmethoxy)-1H-indole
7-(Benzyloxy)-indole
7-Benzyloxy-1H-indole
7-Benzyloxyindole 98%
7-Benzyloxy-1H-indole
7-苄氧基吲哚
CAS Number
20289-27-4
MDL Number
MFCD00037974
PubChem SID
24891521
160975491
24882810
PubChem CID
260798

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.581715  H Acceptors
H Donor LogD (pH = 5.5) 3.6388097 
LogD (pH = 7.4) 3.6388097  Log P 3.6388097 
Molar Refractivity 68.2203 cm3 Polarizability 27.746773 Å3
Polar Surface Area 25.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale-Yellow Solid expand Show data source
Melting Point
70-74 °C expand Show data source
70-74°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C15H13NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05213707 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B0501 external link
Application
Reactant for preparation of pyrazolo-quinoline derivatives as adenosine receptor antagonists1Reactant for asymmetric total synthesis of diazonamide A2Reactant for preparation of HCV inhibitor3Reactant for preparation of substituted 3-cyanoindoles and 3-(4-pyridinyl)indoles as inhibitors of inosine monophosphate dehydrogenase, with antiproliferative activity on peripheral blood mononuclear cells (PMBC)4Reactant for preparation of [(indolyl)methyl]hydantoin and -thiohydantoin derivatives as treatment of necroptosis5Reactant for preparation of regioisomeric analogs of ED-110, indolocarbazole poisons of human topoisomerase I6
Sigma Aldrich - 636800 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of pyrazolo-quinoline derivatives as adenosine receptor antagonists1Reactant for asymmetric total synthesis of diazonamide A2Reactant for preparation of HCV inhibitor3Reactant for preparation of substituted 3-cyanoindoles and 3-(4-pyridinyl)indoles as inhibitors of inosine monophosphate dehydrogenase, with antiproliferative activity on peripheral blood mononuclear cells (PMBC)4Reactant for preparation of [(indolyl)methyl]hydantoin and -thiohydantoin derivatives as treatment of necroptosis5Reactant for preparation of regioisomeric analogs of ED-110, indolocarbazole poisons of human topoisomerase I6
Toronto Research Chemicals - B285946 external link
Indole analogue as inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chauhan, Y., et al.:Biochem. Biophys. Res. Commun., 83, 1237 (1978)
  • • Epstein, E., et al.: Plant Physiol., 65, 415 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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