223137-87-9 Purity
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Specification
The molecular formula of the compound is C15H23Cl2NO.
The molecular weight of the compound is 304.3 g/mol.
The IUPAC name of the compound is 1-[2-[4-(chloromethyl)phenoxy]ethyl]azepane;hydrochloride.
The InChI of the compound is InChI=1S/C15H22ClNO.ClH/c16-13-14-5-7-15(8-6-14)18-12-11-17-9-3-1-2-4-10-17;/h5-8H,1-4,9-13H2;1H.
The InChIKey of the compound is RMVQWASPAGLTRZ-UHFFFAOYSA-N.
The canonical SMILES of the compound is C1CCCN(CC1)CCOC2=CC=C(C=C2)CCl.Cl.
The CAS number of the compound is 223251-25-0.
The compound has 1 hydrogen bond donor count.
The compound has 2 hydrogen bond acceptor counts.
The compound has 5 rotatable bond counts.
Reference: [1] Patent: CN107400087, 2017, A, . Location in patent: Paragraph 0045
Reference: [1] Patent: EP1212335, 2006, B1, . Location in patent: Page/Page column 25
Reference: [1] Patent: WO2011/22596, 2011, A2,
Reference: [1]Patent: EP1212335,2006,B1 .Location in patent: Page/Page column 25
Reference: [1]Patent: WO2011/22596,2011,A2
Reference: [1]Patent: CN106810487,2017,A .Location in patent: Paragraph 0078-0080; 0086; 0087; 0098; 0112; 0119
* For details of the synthesis route, please refer to the original source to ensure accuracy.