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Structure

4-[2-(1-Azepanyl)ethoxy]benzyl chloride hcl

CAS
223251-25-0
Catalog Number
ACM223251250
Category
Other Products
Molecular Weight
304.25522
Molecular Formula
C15H23Cl2NO

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Specification

Synonyms
4-[2-(1-AZEPANYL)ETHOXY]BENZYL CHLORIDE HCL;1-(2-(4-(Chloromethyl)phenoxy)ethyl)azepane HCI;1H-Azepine, 1-[2-[4-(chloroMethyl)phenoxy]ethyl]hexahydro-, hydrochloride (1:1);1-[2-[4-(ChloroMethyl)phenoxy]ethyl]hexahydro-1H-azepine hydrochloride;-[2-(1-AZEPANYL)ETHOXY]BENZYL CHLORIDE HCL;1-{2-[4-(Chloromethyl)phenoxy]ethyl}azepane hydrochloride (1:1)
What is the molecular formula of the compound?

The molecular formula of the compound is C15H23Cl2NO.

What is the molecular weight of the compound?

The molecular weight of the compound is 304.3 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 1-[2-[4-(chloromethyl)phenoxy]ethyl]azepane;hydrochloride.

What is the InChI of the compound?

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.

What is the InChIKey of the compound?

The InChIKey of the compound is RMVQWASPAGLTRZ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1CCCN(CC1)CCOC2=CC=C(C=C2)CCl.Cl.

What is the CAS number of the compound?

The CAS number of the compound is 223251-25-0.

How many hydrogen bond donor counts does the compound have?

The compound has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does the compound have?

The compound has 2 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 5 rotatable bond counts.

Upstream Synthesis Route 1

  • 223251-16-9
  • 223251-25-0

Reference: [1] Patent: CN107400087, 2017, A, . Location in patent: Paragraph 0045

Upstream Synthesis Route 2

  • 328933-65-9
  • 223251-25-0

Reference: [1] Patent: EP1212335, 2006, B1, . Location in patent: Page/Page column 25

Upstream Synthesis Route 3

  • 623-05-2
  • 223251-25-0

Reference: [1] Patent: WO2011/22596, 2011, A2,

Upstream Synthesis Route 4

  • 328933-65-9
  • 223251-25-0

Reference: [1]Patent: EP1212335,2006,B1 .Location in patent: Page/Page column 25

Upstream Synthesis Route 5

  • 623-05-2
  • 223251-25-0

Reference: [1]Patent: WO2011/22596,2011,A2

Downstream Synthesis Route 1

  • 223251-25-0
  • 198479-63-9
  • 198480-21-6

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.

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