7-Methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride - CAS 17639-46-2
Catalog: |
BB059169 |
Product Name: |
7-Methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride |
CAS: |
17639-46-2 |
Synonyms: |
7-Methoxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine Hydrochloride |
IUPAC Name: | 7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepinehydrochloride |
Description: | 7-Methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride can be useful in structure- activity relationship study to develop allosteric inhibitors targeting fumarate hydratase from M. tuberculosis. It may also be useful in the preparation of mebeverine (CAT# M245155) analogs with potential spasmolytic activity. |
Molecular Weight: | 177.24 + 36.46 |
Molecular Formula: | C11H15NO·HCl |
Canonical SMILES: | COC1=CC2=C(CCNCC2)C=C1.Cl |
InChI: | InChI=1S/C11H15NO.ClH/c1-13-11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H31H |
InChI Key: | QTFBRRKMULNOSW-UHFFFAOYSA-N |
References: | Whitehouse, A. J., et al. J. Med. Chem., 62, 10586 (2019); Kanao, M., et al. Chem. Pharm. Bull., 30, 180 (1982). |
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-3053917-A1 | T-type calcium channel blocker | 20131002 |
US-2016237071-A1 | T-type calcium channel inhibitor | 20131002 |
TW-I374029-B | 1,2,4,5-tetrahydro-3h-benzazepine compounds, a process for their preparation and pharmaceutical compositions containing them | 20070911 |
WO-2005051397-A1 | 7-phenylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20031128 |
WO-2005051399-A1 | 7-phenylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20031128 |
EP-1663248-A1 | 7-heteroarylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20030912 |
JP-2007505076-A | 7-heteroarylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20030912 |
US-2007093473-A1 | 7-Heteroarylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20030912 |
WO-2005025576-A1 | 7-heteroarylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20030912 |
WO-2005016891-A1 | 7-phenylsulfonyl-tetrahydro-3-benzazepine derivatives as antipsychotic agents | 20030815 |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.0920418 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.0920418 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 21.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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