Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

CAS

4506-71-2

Catalog Number

ACM4506712

Category

Other Products

Molecular Weight

225.31

Molecular Formula

C₁₁H₁₅NO₂S

MSDS COA Spec Sheet

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Specification

Synonyms

Maybridge1_003467, NCIOpen2_006663, Oprea1_038403, Oprea1_385635, CBDivE_002175, MLS000052973, 159182_ALDRICH, ARONIS017607, NSC99005, ZERO/004885, AIDS126118, AIDS-126118, ALBB-001596, EINECS 224-823-1, NSC 99005, ZINC00035815, SMR000068930, 4506-71-2, Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, Ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate

IUPAC Name

ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Canonical SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)N

InChI Key

CDYVTVLXEWMCHU-UHFFFAOYSA-N

Boiling Point

407.5ºCat 760 mmHg

Melting Point

114-116ºC

Flash Point

200.3ºC

Density

1.235 g/cm³

Appearance

yellow fine crystalline powder

EC Number

224-823-1

Exact Mass

225.08200

Hazard Statements

Xn,Xi

H-Bond Acceptor

H-Bond Donor

Safety Description

S22-S26-S36-S37-S39

WGK Germany

Upstream Synthesis Route 1

6802-76-2

4506-71-2

Reference: [1] Journal of Heterocyclic Chemistry, 1986, vol. 23, p. 129 - 134

Upstream Synthesis Route 2

108-94-1
105-56-6

4506-71-2

Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 18, p. 4228 - 4240

Downstream Synthesis Route 1

4506-71-2

5936-58-3

Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 11, p. 2367 - 2371

Downstream Synthesis Route 2

3034-52-4
4506-71-2

52881-23-9

Reference: [1]Journal of Heterocyclic Chemistry,1976,vol. 13,p. 903 - 906

Downstream Synthesis Route 3

105-60-2
4506-71-2

56929-67-0

Reference: [1]Lilienkampf, Annamaria; Heikkinen, Sami; Mutikainen, Ilpo; Waehaelae, Kristiina
[Synthesis, 2007, # 17, p. 2699 - 2705]
[2]Current Patent Assignee: ABBVIE INC - WO2004/110459, 2004, A1
Location in patent: Page/Page column 31
[3]Lilienkampf, Annamaria; Karkola, Sampo; Alho-Richmond, Sari; Koskimies, Pasi; Johansson, Nina; Huhtinen, Kaisa; Vihko, Kimmo; Wähälä, Kristiina
[Journal of Medicinal Chemistry, 2009, vol. 52, # 21, p. 6660 - 6671]
[4]Shvedov,V.I. et al.
[Chemistry of Heterocyclic Compounds, 1975, vol. 11, p. 664 - 665][Khimiya Geterotsiklicheskikh Soedinenii, 1975, vol. 11, p. 765 - 766]

Downstream Synthesis Route 4

4506-71-2
98-88-4

52580-57-1

Reference: [1]Perrissin; Duc; Narcisse; et al.
[European Journal of Medicinal Chemistry, 1980, vol. 15, # 5, p. 413 - 418]

* For details of the synthesis route, please refer to the original source to ensure accuracy.