CAS 1422956-31-7

1 2D Structure

CAS 1422956-31-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;hydrate;dihydrochloride

2.1.2 InChI

InChI=1S/C15H18N2O3.2ClH.H2O/c1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17;;;/h3-4,9-10,16H,2,5-8H2,1H3;2*1H;1H2

2.1.3 InChI Key

GOKCUPVWRIMFNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCNCC3.O.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

UW5ZHQ897P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1422956-31-7

2. Uw5zhq897p

3. Ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;hydrate;dihydrochloride

4. 2-benzofurancarboxylic Acid, 5-(1-piperazinyl)-, Ethyl Ester, (hydrochloride), Hydrate (1

5. 2-benzofurancarboxylic Acid, 5-(1-piperazinyl)-, Ethyl Ester, (hydrochloride), Hydrate (1:2:1)

6. Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate Dihydrochloride Monohydrate

7. 2-benzofurancarboxylic Acid, 5-(1-piperazinyl)-, Ethyl Ester, Hydrochloride, Hydrate (1:2:1)

8. Unii-uw5zhq897p

9. Bcp12349

10. Cs-m1931

11. Xgc95631

12. Cs-13596

13. 5-(1-piperazinyl)-2-benzofurancarboxylic Acid Ethyl Ester 2hcl Hydrate

14. 5-(1-piperazinyl)-2-benzofurancarboxylicacidethylesterdihydrochloridehydrate

15. 2-benzofurancarboxylic Acid,5-(1-piperazinyl)-,ethyl Ester,(hydrochloride),hydrate (1:2:1)

16. 2-benzofurancarboxylic Acid, 5-(1-piperazinyl)-, Ethyl Ester, (hcl), Hydrate (1:2:1)

2.4 Create Date

2014-10-10

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂Cl₂N₂O₄
Molecular Weight	365.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	364.0956626 g/mol
Monoisotopic Mass	364.0956626 g/mol
Topological Polar Surface Area	55.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

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