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CAS Number: 896101-79-4
tert-butyl 3-(cyanomethyl)-5-methoxy-1H-indole-1-carboxylate

Structure

 tert-butyl 3-(cyanomethyl)-5-methoxy-1H-indole-1-carboxylate
Name: tert-butyl 3-(cyanomethyl)-5-methoxy-1H-indole-1-carboxylate
Synonyms:
General Information
Product Number: 896101794

CAS Registry Number 896101-79-4
Name:
1H-?Indole-?1-?carboxylic acid, 3-?(cyanomethyl)?-?5-?methoxy-?, 1,?1-?dimethylethyl ester
tert-Butyl 3-(cyanomethyl)-5-methoxy-1H-indole-1-carboxylate

 

Chemical Formula: C16H18N2O3
Exact Mass: 286.13
Molecular Weight: 286.33
m/z: 286.13 (100.0%), 287.14 (17.6%), 288.14 (2.1%)

 

InChI:InChI=1S/C16H18N2O3/c1-16(2,3)21-15(19)18-10-11(7-8-17)13-9-12(20-4)5-6-14(13)18/h5-6,9-10H,7H2,1-4H3

InChI Key:HKWNAOBNNGDQAS-UHFFFAOYSA-N

Canonical SMILES:CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OC)CC#N

 

Thermal Properties Value Condition Note
Melting Point 118-120 °C   (1)CAS

Specification

98%
References
  1. (1) Tsotinis, Andrew; Journal of Medicinal Chemistry 2006, V49(12), P3509-3519 CAPLUS
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