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MK-4827
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Name

MK-4827

 EINECS N/A
CAS No. 1038915-60-4 Density 1.343 g/cm3
PSA 72.94000 LogP 3.62050
Solubility N/A Melting Point N/A
Formula C19H20N4O Boiling Point 463.619 °C at 760 mmHg
Molecular Weight 320.394 Flash Point 234.188 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1038915-60-4 (Niraparib) Hazard Symbols N/A
Synonyms

(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide

Article Data 14

MK-4827 Synthetic route

C27H36N4O2S

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
With toluene-4-sulfonic acid In 5,5-dimethyl-1,3-cyclohexadiene at 40℃; for 3h;95%

C19H20N4O*C11H13NO4

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
With sodium hydroxide In water; ethyl acetate at 20℃;94.2%
50-00-0

formaldehyd

(S)-2-{[4-(piperidin-3-yl)phenyl]azo}benzamide

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; cobalt(III) acetylacetonate In 1,4-dioxane at 100℃; for 0.333333h; Temperature; Reagent/catalyst; Solvent; Microwave irradiation;93%

2-[4-(3-piperidinyl)phenyl]-2H-indazole-7-carboxamide

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
With N-Ac-Leu In methanol at 70℃; for 1h;91.2%
1038915-73-9

2-[4-((3S)-3-piperidinyl)phenyl]-2H-indazole-7-carboxamide p-toluenesulfonic acid salt

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
With sodium hydroxide In 2-methyltetrahydrofuran at 20℃; for 0.5h;75.9%
With sodium hydroxide In 2-methyltetrahydrofuran; water at 20℃; for 0.5h;75.9%
1038915-56-8

racemic 3-{4-[7-(aminocarbonyl)-2H-indazol-2-yl]phenyl}piperidinium chloride

A

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

B

1038915-58-0

2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide

Conditions
ConditionsYield
With diethylamine In isopropyl alcohol at 35℃; under 75007.5 Torr; Purification / work up; Resolution of racemate;
With carbon dioxide Resolution of racemate; Supercritical conditions; optical yield given as %ee;
1038915-99-9

tert-butyl 3-[4-({[3-(methoxycarbonyl)-2-nitrophenyl]methylene}amino)phenyl]piperidine-1-carboxylate

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethyl phosphite / 24 h / 92 °C
2: formamide; sodium methylate / N,N-dimethyl-formamide / 3.5 h / 0 - 40 °C
3: trifluoroacetic acid / dichloromethane / 20 h
4: N-Ac-Leu / methanol / 1 h / 70 °C
View Scheme
1038915-90-0

methyl 2-{4-[1-(tert-butoxycarbonyl)piperidin-3-yl]phenyl}-2H-indazole-7-carboxylate

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: formamide; sodium methylate / N,N-dimethyl-formamide / 3.5 h / 0 - 40 °C
2: trifluoroacetic acid / dichloromethane / 20 h
3: N-Ac-Leu / methanol / 1 h / 70 °C
View Scheme
Multi-step reaction with 4 steps
1: sodium methylate / N,N-dimethyl-formamide / 3.5 h / 40 °C
2: trifluorormethanesulfonic acid / dichloromethane
3: ethanol / 0.5 h / Reflux
4: sodium hydroxide / water; ethyl acetate / 20 °C
View Scheme
5437-38-7

3-methyl-2-nitrobenzoic acid

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: sulfuric acid / 58 °C
2: manganese(IV) oxide; nitric acid / 40 °C
3: sodium hydrogencarbonate; acetic acid / 2 h / 40 °C
4: triethyl phosphite / 24 h / 92 °C
5: formamide; sodium methylate / N,N-dimethyl-formamide / 3.5 h / 0 - 40 °C
6: trifluoroacetic acid / dichloromethane / 20 h
7: N-Ac-Leu / methanol / 1 h / 70 °C
View Scheme
5471-82-9

methyl 3-methyl-2-nitrobenzoate

1038915-60-4

(3S)-3-[4-{7-(aminocarbonyl)-2H-indazol-2-yl}phenyl]piperidine

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: manganese(IV) oxide; nitric acid / 40 °C
2: sodium hydrogencarbonate; acetic acid / 2 h / 40 °C
3: triethyl phosphite / 24 h / 92 °C
4: formamide; sodium methylate / N,N-dimethyl-formamide / 3.5 h / 0 - 40 °C
5: trifluoroacetic acid / dichloromethane / 20 h
6: N-Ac-Leu / methanol / 1 h / 70 °C
View Scheme
Multi-step reaction with 5 steps
1.1: N,N-dimethyl-formamide / 18 h / 130 °C
2.1: sodium periodate / N,N-dimethyl-formamide / 3.5 h / 20 °C
3.1: hexane / 18 h / Reflux
4.1: sodium azide; 2,6-dimethylpyridine / N,N-dimethyl-formamide / 24 h / 120 °C
5.1: ammonium bicarbonate / methanol / 12 h / 100 °C
5.2: 3 h / 20 °C / pH Ca. 3
View Scheme
Multi-step reaction with 5 steps
1.1: N,N-dimethyl-formamide / 18 h / 130 °C
2.1: sodium periodate / N,N-dimethyl-formamide / 3.5 h / 20 °C
3.1: hexane / 18 h / Reflux
4.1: sodium azide; 2,6-dimethylpyridine / N,N-dimethyl-formamide / 24 h / 120 °C
5.1: ammonium bicarbonate / methanol / 12 h / 100 °C
5.2: 3 h / 20 °C / pH Ca.3
View Scheme

MK-4827 Specification

The MK-4827 is an organic compound with the formula C19H20N4O. The systematic name of this chemical is 2-{4-[(3S)-Piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide. With the CAS registry number 1038915-60-4, it is also named as 2H-indazole-7-carboxamide, 2-[4-[(3S)-3-piperidinyl]phenyl]-.

Physical properties about MK-4827 are: (1)ACD/LogP: 2.01; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.511; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 72.94 Å2; (10)Index of Refraction: 1.705; (11)Molar Refractivity: 92.745 cm3; (12)Molar Volume: 238.638 cm3; (13)Polarizability: 36.767×10-24cm3; (14)Surface Tension: 56.836 dyne/cm; (15)Density: 1.343 g/cm3; (16)Flash Point: 234.188 °C; (17)Enthalpy of Vaporization: 72.488 kJ/mol; (18)Boiling Point: 463.619 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4
(2)InChI: InChI=1/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
(3)InChIKey: PCHKPVIQAHNQLW-CQSZACIVBN
(4)Std. InChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
(5)Std. InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N

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