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37033-95-7 molecular structure
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ethyl 5-(benzyloxy)-1H-indole-2-carboxylate

ChemBase ID: 35992
Molecular Formular: C18H17NO3
Molecular Mass: 295.33248
Monoisotopic Mass: 295.12084341
SMILES and InChIs

SMILES:
c1(ccc2[nH]c(cc2c1)C(=O)OCC)OCc1ccccc1
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1
InChI:
InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
InChIKey:
DCIFXYFKVKDOLL-UHFFFAOYSA-N

Cite this record

CBID:35992 http://www.chembase.cn/molecule-35992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
Synonyms
NSC 30931
5-Benzyloxy-2-carbethoxyindole
5-Benzyloxyindole-2-carboxylic acid ethyl ester
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
5-Benzyloxyindole-2-carboxylic acid ethyl ester
Ethyl 5-benzyloxyindole-2-carboxylate
5-苄氧基吲哚-2-羧酸乙酯
5-苄氧基吲哚-2-甲酸乙酯
CAS Number
37033-95-7
EC Number
253-322-0
MDL Number
MFCD00022702
Beilstein Number
281129
PubChem SID
24891559
160999299
PubChem CID
95721

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.566078  H Acceptors
H Donor LogD (pH = 5.5) 3.9190953 
LogD (pH = 7.4) 3.9190698  Log P 3.9190958 
Molar Refractivity 84.8717 cm3 Polarizability 33.92791 Å3
Polar Surface Area 51.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-165°C expand Show data source
162-164°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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C18H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B1126 external link
Packaging
10 g in glass bottle
Application

• Reactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors1
• Reactant for preparation of histamine H3 receptor inverse agonists2
• Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis3
• Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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