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Sunitinib malate

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Name

Sunitinib malate

EINECS 638-825-9
CAS No. 341031-54-7 Density 1.3600g/mLat 25°C(lit.)
PSA 172.06000 LogP 2.77040
Solubility N/A Melting Point 189-191°C
Formula C22H27FN4O2.C4H6O5 Boiling Point 572.1 °C at 760 mmHg
Molecular Weight 532.569 Flash Point 299.8 °C
Transport Information N/A Appearance N/A
Safety 53-22-36/37-24/25 Risk Codes 61-2-48/25-36/37-22-53
Molecular Structure Molecular Structure of 341031-54-7 (Sunitinib malate) Hazard Symbols T
Synonyms

N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; (2S)-2-hydroxybutanedioic acid;Butanedioic acid, hydroxy-, (2S)-, compd. with N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (1:1);PHA-290940AD;1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1);Sunitinib malate [USAN];SU011248 L-malate salt;SU010398;SU 011248;Sunitinib malate(TINIBS);

Article Data 21

Sunitinib malate Synthetic route

97-67-6

(S)-Malic acid

557795-19-4

sunitinib

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; ethanol at 20℃; for 2h; Darkness;100%
In ethanol for 2 - 4h; Product distribution / selectivity; Reflux; Industry scale;93.6%
In ethanol for 2 - 4h; Product distribution / selectivity; Reflux;93.6%
56341-41-4

5-fluoroindol-2(3H)-one

97-67-6

(S)-Malic acid

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
With pyrrolidine In ethanol at 78℃; for 3h;80%
With pyrrolidine In ethanol at 78℃; for 3h;80%
Stage #1: (S)-Malic acid; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide In butan-1-ol at 48℃;
Stage #2: 5-fluoroindol-2(3H)-one With pyrrolidine In butan-1-ol at 94℃; Product distribution / selectivity;
71.2%
Stage #1: 5-fluoroindol-2(3H)-one; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide In ethanol at 8 - 10℃; Reflux;
Stage #2: (S)-Malic acid In ethanol for 4 - 6h; Product distribution / selectivity; Reflux;
71%
Stage #1: (S)-Malic acid; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide In tetrahydrofuran for 4 - 6h;
Stage #2: 5-fluoroindol-2(3H)-one In tetrahydrofuran for 4 - 6h; Product distribution / selectivity; Reflux;
56341-41-4

5-fluoroindol-2(3H)-one

2-(N,N-diethylamino)ethyl ammonium di(L-malate)

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; acetonitrile at 25 - 30℃; for 3h;80%
56341-41-4

5-fluoroindol-2(3H)-one

1200435-83-1

L-(-)-malic acid of 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
With pyrrolidine In butan-1-ol at 20℃; Reflux;75.1%
56341-41-4

5-fluoroindol-2(3H)-one

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; acetonitrile at 25 - 30℃; for 3h;75%
56341-41-4

5-fluoroindol-2(3H)-one

di-(n-propyl ammonium) L-malate

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; acetonitrile at 25 - 30℃; for 3h;75%
56341-41-4

5-fluoroindol-2(3H)-one

di-(diisopropyl ammonium) L-malate

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; acetonitrile at 25 - 30℃; for 3h;72.5%
56341-41-4

5-fluoroindol-2(3H)-one

1332307-07-9

2-(N,N-diethylamino)ethyl ammonium L-malate

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
In methanol; acetonitrile at 25 - 30℃; for 3h;72%
97-67-6

(S)-Malic acid

1374685-40-1

5-fluoro-1-(trimethylsilyl)-2-(trimethylsilyloxy)-1H-indole

356068-86-5

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

341031-54-7

sunitinib malate

Conditions
ConditionsYield
Stage #1: 5-fluoro-1-(trimethylsilyl)-2-(trimethylsilyloxy)-1H-indole; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide; trimethylsilyl trifluoromethanesulfonate In acetonitrile for 13h; Reflux;
Stage #2: (S)-Malic acid In methanol; acetonitrile at 20℃; for 22h;
70%
Stage #1: 5-fluoro-1-(trimethylsilyl)-2-(trimethylsilyloxy)-1H-indole; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide With trimethylsilyl trifluoromethanesulfonate In acetonitrile for 13h; Reflux;
Stage #2: (S)-Malic acid In methanol for 24h;
Stage #1: 5-fluoro-1-(trimethylsilyl)-2-(trimethylsilyloxy)-1H-indole; N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide With trimethylsilyl trifluoromethanesulfonate In acetonitrile for 9.5h; Reflux;
Stage #2: (S)-Malic acid In methanol for 24h;
253870-02-9

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

56341-41-4

5-fluoroindol-2(3H)-one

97-67-6

(S)-Malic acid

100-36-7

N,N-diethylethylenediamine

341031-54-7

sunitinib malate

Conditions
ConditionsYield
Stage #1: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; N,N-diethylethylenediamine With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In tetrahydrofuran for 20h;
Stage #2: (S)-Malic acid In tetrahydrofuran for 4 - 6h; Reflux;
Stage #3: 5-fluoroindol-2(3H)-one In tetrahydrofuran for 4 - 6h; Product distribution / selectivity; Reflux;
67%

Sunitinib malate Analytical Methods

Sunitinib inhibits cellular signaling by targeting multiple receptor tyrosine kinases.These include all receptors for platelet-derived growth factor  and vascular endothelial growth factor receptors ,which play a role in both tumor angiogenesis and tumor cell proliferation. The simultaneous inhibition of these targets therefore leads to both reduced tumor vascularization and cancer cell death, and ultimately tumor shrinkage.

Sunitinib malate Specification

1. Introduction of Sunitinib malate

Sunitinib malate, with the IUPAC Name of N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene) methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; (2S)-2-hydroxybutanedioic acid, is one kind of yellow solid.

2. Properties of Sunitinib malate

Sunitinib malate has the following properties: (1)Flash Point: 299.8 °C; (2)Enthalpy of Vaporization: 85.77 kJ/mol; (3)Boiling Point: 572.1 °C at 760 mmHg; (4)Vapour Pressure: 4.24E-13 mmHg at 25°C.

3. Structure Descriptors of Sunitinib malate

You could convert the following datas into the molecular structure:
(1).InChI:InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1 
(2).InChIKey:InChIKey=LBWFXVZLPYTWQI-IPOVEDGCSA-N 
(3).Smiles:c1c(F)cc2\C(C(Nc2c1)=O)=C\c1[nH]c(c(C(NCCN(CC)CC)=O)c1C)C.C([C@@H](C(=O)O)O)C(O)=O

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