1306763-57-4|(S)-1-Amino-2,3-dihydro-1H-indene-4-carbonitrile hydrochloride| Ambeed

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Quality Control of [ 1306763-57-4 ] Purity: 98% SDS Specification

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Product Details of [ 1306763-57-4 ]

CAS No. :	1306763-57-4
Formula :	C₁₀H₁₁ClN₂
M.W :	194.66
SMILES Code :	N#CC1=CC=CC2=C1CC[C@@H]2N.[H]Cl
MDL No. :	MFCD16295046
InChI Key :	NYCLSOKJNLLCHQ-PPHPATTJSA-N
Pubchem ID :	53350322

Safety of [ 1306763-57-4 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 1306763-57-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1306763-57-4 ]

[ 1306763-57-4 ] Synthesis Path-Downstream 1~11

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In 1,4-dioxane; at 20℃; for 1.5h;	General procedure: To crude (R)-N-((R)-4-cyano-2,3 -dihydro-JH-inden- l-yl)-2-methylpropane-2-sulfinamide INT-5 (52.9 g, 0.20 mol) in MeOH (200 mL) was added4N HC1 in dioxane (152.0 mL, 0.60 mol) and the resulting yellow suspension was stirred at room temperature for 1.5 h. The crude reaction mixture was diluted with MeOH (500 mL) and filtered to remove some Ti by-products. The filtrate was concentrated and the resulting solid refluxed in acetonitrile (500 mL). The resultingwhite solid was collected to produce 13.0 g (31% over 3 steps) of the HC1 salt of (R)-1- amino-2, 3 -dihydro-JH-indene- 1 -yl)-4-carbonitrile INT-6. LCMS-ESI (m/z) calculated for C,0H,0N2: 158.2; found 142.0 [M-NH2], tR = 0.84 mm. ?H NMR (400 MHz, DMSO) 8.61 (s, 3H), 7.96 (d, J= 7.7, 1H), 7.83 (d, J 7.5, 1H), 7.52 (t, J 7.7, 1H), 4.80 (s, 1H), 3.23 (ddd, J= 16.6, 8.7, 5.2, 1H), 3.05 (ddd, J= 16.6, 8.6, 6.3, 1H), 2.62 -2.51 (m, 1H), 2.15 - 2.01 (m, 1H). ?3C NIVIR (101 IVIHz, DMSO) 148.09, 141.15,132.48, 130.32, 127.89, 117.27, 108.05, 54.36, 39.08, 29.64. The free base can beprepared by extraction with iN NaHCO3 and DCM. LCMS-ESI (m/z) calculated forC,0H,0N2: 158.2; found 142.0 [M-NH2], tR = 0.83 mm. ?H NIVIR (400 MHz, CDC13)7.52-7.38 (m, 2H), 7.23 (dd, J= 17.4, 9.8, 1H), 4.35 (t, J= 7.6, 1H), 3.11 (ddd, J=16.8, 8.7, 3.2, 1H), 2.89 (dt, J= 16.9, 8.5, 1H), 2.53 (dddd, J= 12.8, 8.1, 7.3, 3.2, 1H),1.70 (dtd, J = 12.8, 8.8, 8.0, 1H). ?3C NIVIR (101 MHz, DMSO) 150.16, 146.67,130.19, 128.74, 127.38, 117.77, 107.42, 56.86, 38.86, 29.14. Chiral HPLC: (R)-1- amino-2, 3 -dihydro-JH-indene- 1 -yl)-4-carbonitrile was eluted using 5% EtOH in hexanes, plus 0.05% TEA: 95% ee, tR = 23.02 mm. The (S)-enantiomer INT-7 wasprepared in an analogous fashion using ()-2-methylpropane-2-sulfinamide. tR for (5)- enantiomer= 20.17 mm.

2
(1S)-1-[(1S)-1-(4-methoxyphenyl)ethyl]amino}-2,3-dihydro-1H-indene-4-carbonitrile p-toluenesulfonic acid salt [ No CAS ]
[ 1306763-57-4 ]

References: [1]Patent: WO2019/58290,2019,A1 .

3
(1S)-1-[(1S)-1-(4-methoxyphenyl)ethyl]amino}-2,3-dihydro-1H-indene-4-carbonitrile [ No CAS ]
[ 1306763-57-4 ]

Yield	Reaction Conditions	Operation in experiment
81.35%		48.0 gm of amine (Formula 16) was added to 288.0 of trifluoroacetic acid at ambient temperature and heated the reaction mass to 70-75C. The reaction mass was refluxed for 16.0 hr. After completion, TFA was distilled out under vacuum at 40- 50C and cooled to 25-30C. The residue was diluted with water and washed with toluene. The aqueous layer was basified with sodium hydroxide solution and the product was extracted with ethyl acetate. The organic layer was washed with brine and concentrated under vacuum at 40-45C to get crude amine. The amine was diluted with 240ml of ethyl acetate and stirred. 48 ml of IPA-HCl (-13%) was added and stirred for l.Ohr. The product was filtered, washed with ethyl acetate and dried to obtain off-white solid of compound of Formula 6 (26.0 gm, 81.35% yield) with HPLC Purity 98.27%, Chiral HPLC Purity (S) 100.0% & SOR -45 (c=l in Methanol at 25C).MR: Not melted up to 270C; IR (KBr, cm-1): 2229, 1497, 1370, 1127; 1H- NMR (DMSO-d6): delta 8.91 (br, 3H), 8.07-8.05 (d, 1H, J=7.68Hz), 7.81-7.79 (d, 1H, J=7.63Hz), 7.51-7.47 (t, 1H, J=7.71Hz), 4.80-4.77 (t, 1H, J=6.27Hz), 3.24-3.20 (m, 1H), 3.07-3.01 (m, 1H), 2.56-2.53 (m, 1H), 2.16-2.12(m, 1H);13C-NMR (DMSO- d6): 148.59, 141.64, 132.96, 130.86, 128.36, 117.77, 108.53, 54.87, 39.96, 30.14; MS (m/z): 159.0 [M+l]+, 142.0 [M-NH2].

References: [1]Patent: WO2019/58290,2019,A1 .Location in patent: Page/Page column 20-21.

4
[ 1306763-57-4 ]
(S)-tert-butyl 2-(tert-butyldimethylsilyloxy)ethyl-(4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate [ No CAS ]

References: [1]Patent: WO2019/58290,2019,A1 .

5
[ 1306763-57-4 ]
(S)-tert-butyl 2-(tert-butyldimethylsilyloxy)ethyl-(4-(N-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl)carbamate [ No CAS ]

References: [1]Patent: WO2019/58290,2019,A1 .

6
[ 1306763-57-4 ]
tert-butyl(1S)-4-[5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl-N-[2-[(tert-butyldimethylsilyl)oxy]ethyl]carbamate [ No CAS ]
C₂₈H₃₂N₄O₅ [ No CAS ]

References: [1]Patent: WO2019/58290,2019,A1 .

7
[ 1306763-57-4 ]
5-{3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl}-2-(propan-2-yloxy)benzonitrile hydrochloride [ No CAS ]

References: [1]Patent: WO2019/58290,2019,A1 .

8
[ 1306763-57-4 ]
5-[3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(propan-2-yloxy)benzonitrile [ No CAS ]

References: [1]Patent: WO2019/58290,2019,A1 .

9
[ 24424-99-5 ]
[ 1306763-57-4 ]
[ 1306763-31-4 ]

Yield	Reaction Conditions	Operation in experiment
92.71%	With triethylamine; In dichloromethane; at 5 - 20℃; for 2h;	To a stirred solution of 30.0 gm of amine.HCl (Formula 6) (0.154 moles) and 300.0 of dichloromethane, 31.2 gm of triethyl amine (0.308 moles, 2.0 eq.)was added at 5-15C. 43.47 gm of Boc anhydride (85%) (0.169 moles, 1.1 eq.) was added and warmed to ambient temperature. The reaction mass was stirred for 2.0hrs. After completion, the reaction mass was washed with water and brine solution. The organic layer was concentrated, cooled and stirred with hexane. The product was filtered, washed with hexane and dried to obtain off-white solid of Formula 7(36.9 gm, 92.71% yield) with HPLC Purity 96.93% & SOR -122 (c=l in CHC13at 25C).MR: 129.7-132.1C; IR (KBr, cm"1): 3364, 2979, 2225, 1677, 1514, 1169; 1H- NMR(CDC13): delta 7.56-7.50 (m, 2H), 7.33-7.29 (t, 1H, J=7.64Hz), 5.25-5.23 (m, 1H), 4.76-4.74 (d, 1H, J=6.24Hz) , 3.20-3.14 (m, 1H), 2.99 (m, 1H), 2.68-2.64 (m, 1H), 1.89-1.83 (m, 1H), 1.49 (s, 9H);13C-NMR(CDC13): 155.55, 147.03, 145.44, 131.34, 128.72, 127.56, 117.50, 109.01, 79.84, 55.79, 33.51, 29.62, 28.37(3C); MS (m/z): 259.0 [M+l]+, 203.1 [M-C(CH3)3]+.

References: [1]Patent: WO2019/58290,2019,A1 .Location in patent: Page/Page column 21.

10
[ 60899-34-5 ]
[ 1306763-57-4 ]

References: [1]Patent: WO2019/58290,2019,A1 .

11
1-[(1S)-1-(4-methoxyphenyl)ethyl]imino}-2,3-dihydro-1H-indene-4-carbonitrile [ No CAS ]
[ 1306763-57-4 ]

References: [1]Patent: WO2019/58290,2019,A1 .

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Ritter Reaction • Specialized Acylation Reagents-Vilsmeier Reagent • Thorpe-Ziegler Reaction • Ugi Reaction • Vilsmeier-Haack Reaction

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1306763-57-4

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CAS No.: 1306763-57-4

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Product Details of [ 1306763-57-4 ]

Safety of [ 1306763-57-4 ]

Application In Synthesis of [ 1306763-57-4 ]

[ 1306763-57-4 ] Synthesis Path-Downstream 1~11

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