Indole-3-butyric Acid Methyl Ester - CAS 15591-70-5
Catalog: |
BB060746 |
Product Name: |
Indole-3-butyric Acid Methyl Ester |
CAS: |
15591-70-5 |
Synonyms: |
1H-Indole-3-butanoic Acid Methyl Ester; Methyl 1H-Indole-3-butanoate; Methyl 4-(1H-Indol-3-yl)butanoate; Methyl 4-(3-Indolyl)butanoate; Methyl Indole-3-butyrate; NSC 520394 |
IUPAC Name: | methyl 4-(1H-indol-3-yl)butanoate |
Description: | Indole-3-butyric Acid Methyl Ester is a reactant used in the synthetic preparation of the common precursor, 4-[4-(1H-indol-3-yl)butyl]piperazine. |
Molecular Weight: | 217.26 |
Molecular Formula: | C13H15NO2 |
Canonical SMILES: | COC(=O)CCCC1=CNC2=CC=CC=C21 |
InChI: | InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3 |
InChI Key: | ZEJUFCOACOWDPP-UHFFFAOYSA-N |
References: | Labanauskas, L., et al. Arkivoc., 4, 363-376 (2013). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2651919-A1 | Dimeric iap inhibitors | 20101213 |
TW-201307318-A | Dimerized IAP inhibitor | 20101213 |
US-2013309247-A1 | Dimeric iap inhibitors | 20101213 |
US-8993523-B2 | Dimeric IAP inhibitors | 20101213 |
WO-2012080271-A1 | Dimeric iap inhibitors | 20101213 |
EP-2373349-A1 | Dye conjugate imaging agents | 20081120 |
JP-2012509300-A | Dye conjugate imaging agent | 20081120 |
US-2011280806-A1 | Dye conjugate imaging agents | 20081120 |
WO-2010057944-A1 | Dye conjugate imaging agents | 20081120 |
WO-2010057944-A9 | Dye conjugate imaging agents | 20081120 |
Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.110278721 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 42.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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