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Hydrazinecarboximidamide,2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-(CAS No. 189188-57-6)

Hydrazinecarboximidamide,2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl- C16H23N5O.C4H4O4 (cas 189188-57-6) Molecular Structure

189188-57-6 Structure

Identification and Related Records

【Name】
Hydrazinecarboximidamide,2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-
【Iupac name】
(Z)-but-2-enedioic acid;
1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine
【CAS Registry number】
189188-57-6
【Synonyms】
(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioate (1:1)
hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2E)-, (2Z)-2-butenedioate (1:1)
Tegaserod
【Molecular Formula】
C16H23N5O.C4H4O4 (Products with the same molecular formula)
【Molecular Weight】
417.45888
【Inchi】
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b12-11+;2-1-
【InChIKey】
KIJRKSHEIAFGBH-KSNCNXGASA-N
【Canonical SMILES】
CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)O
【Isomers smiles】
CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)OC.C(=C\C(=O)O)\C(=O)O

Chemical and Physical Properties

【Appearance】
white powder
【Melting Point】
180-183°C
【Boiling Point】
661.4°C at 760 mmHg
【Vapour】
2.15E-18mmHg at 25°C
【Flash Point】
353.8°C
【Water】
Practically insoluble
【Computed Properties】
Molecular Weight:417.45888 [g/mol]
Molecular Formula:C20H27N5O5
H-Bond Donor:5
H-Bond Acceptor:8
Rotatable Bond Count:10
Tautomer Count:6
Exact Mass:417.201219
MonoIsotopic Mass:417.201219
Topological Polar Surface Area:159
Heavy Atom Count:30
Formal Charge:0
Complexity:551
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:2
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Use and Manufacturing

【Usage】

A gastroproeinetic used in the treatment of irritable bowel syndrome. A selective serotonin 5HT4-receptor partial agonist

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