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CAS No.: | 283173-50-2 |
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Name: | 8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C19H18FN3O |
Molecular Weight: | 323.37 |
Synonyms: | 6H-Azepino[5,4,3-cd]indol-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- (9CI);8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one;8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one; |
EINECS: | 814-445-0 |
Density: | 1.281 g/cm3 |
Boiling Point: | 625.248 °C at 760 mmHg |
Flash Point: | 331.938 °C |
PSA: | 56.92000 |
LogP: | 3.69900 |
Rucaparib
Conditions | Yield |
---|---|
Stage #1: C19H16FN3O With sodium tetrahydroborate In ethanol for 1h; Stage #2: With sodium hydroxide In water at 10℃; for 2h; | 90.83% |
With palladium 10% on activated carbon; hydrogen for 12h; Reagent/catalyst; | 84% |
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale 1.2: 1 h / Large scale 1.3: 18 h / Large scale 2.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme | |
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C 1.2: 2 h 2.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C View Scheme |
[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester
Rucaparib
Conditions | Yield |
---|---|
With hydrogen bromide; acetic acid at 20℃; for 12h; | 89.7% |
Stage #1: [4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester With hydrogen bromide; acetic acid at 20℃; for 46h; Stage #2: With sodium hydroxide In water at 0 - 35℃; pH=10; | 88% |
Rucaparib
Conditions | Yield |
---|---|
With trifluoroacetic acid at 100℃; for 24h; Sealed tube; | 88% |
Rucaparib
Conditions | Yield |
---|---|
With diphenylether; trifluoroacetic acid at 100℃; for 24h; | 88% |
Rucaparib
Conditions | Yield |
---|---|
With palladium on activated charcoal; hydrogen In ethanol; ethyl acetate at 20℃; for 2h; | 87.4% |
Rucaparib
Conditions | Yield |
---|---|
With palladium on activated charcoal; hydrogen In tetrahydrofuran; ethanol at 20℃; for 2h; | 86.8% |
8-fluoro-2-((4-methylaminomethyl)phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one hydrochloride
Rucaparib
Conditions | Yield |
---|---|
With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 18h; Large scale; | 84% |
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde
methylamine
Rucaparib
Conditions | Yield |
---|---|
Stage #1: 4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde; methylamine In methanol at 20℃; for 2h; Stage #2: With sodium tetrahydroborate In tetrahydrofuran; methanol at 0 - 20℃; | 66% |
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde
2-phenyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-6-one
Rucaparib
Conditions | Yield |
---|---|
With methylamine |
4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde
Rucaparib
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride; sodium cyanoborohydride / methanol; water; tetrahydrofuran; ethanol / Large scale 2: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme | |
Multi-step reaction with 3 steps 1.1: methanol; tetrahydrofuran; ethanol / 2 h / Large scale 2.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale 2.2: 1 h / Large scale 2.3: 18 h / Large scale 3.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale View Scheme | |
Multi-step reaction with 3 steps 1.1: methanol; tetrahydrofuran / 2 h / 0 - 20 °C 2.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C 2.2: 2 h 3.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: toluene-4-sulfonic acid / ethanol / 2 h / 10 °C 2.1: sodium tetrahydroborate / ethanol / 1 h 2.2: 2 h / 10 °C View Scheme |
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The CAS register number of 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- is 283173-50-2. It also can be called as 8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one and the systematic name about this chemical is 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one. The molecular formula about this chemical is C19H18FN3O and the molecular weight is 323.369823.
Physical properties about 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- are: (1)ACD/LogP: 3.80; (2)ACD/LogD (pH 7.4): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 56.92 Å2; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 91.911 cm3; (13)Molar Volume: 252.359 cm3; (14)Polarizability: 36.437x10-24cm3; (15)Surface Tension: 52.168 dyne/cm; (16)Density: 1.281 g/cm3; (17)Flash Point: 331.938 °C; (18)Enthalpy of Vaporization: 92.573 kJ/mol; (19)Boiling Point: 625.248 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
(2)InChI: InChI=1/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(3)InChIKey: HMABYWSNWIZPAG-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(5)Std. InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N