1213203-23-6|(R)-1-Amino-2,3-dihydro-1H-indene-4-carbonitrile| Ambeed

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CAS No. :	1213203-23-6
Formula :	C₁₀H₁₀N₂
M.W :	158.20
SMILES Code :	N#CC1=CC=CC2=C1CC[C@H]2N
MDL No. :	MFCD09256172

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; In dichloromethane; water;	[0455] ( R )-l-amino-2,3-dihydro-lH-indene-l-yl)-4-carbonitrile (INT -50)[0456] To crude (R)-N-((R)-4-cyano-2,3-dihydro-lH-inden-l-yl)-2-methylpropane-2- sulfmamide INT-49 (52.9 g, 0.20 mol) in MeOH (200 mL) was added 4N 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 was refluxed in acetonitrile (500 mL). The resulting white solid was collected to produce 13.0 g (31% over 3 steps) of the HC1 salt of (R)-l-amino-2,3-dihydro-lH-indene-l-yl)-4-carbonitrile INT-50. LCMS-ESI (m/z) calculated for C,0Hi0N2: 158.2; found 142.0 [M-NH2]+, tR = 0.84 min. lH NMR (400 MHz, DMSO) delta 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). 13C NMR (101 MHz, DMSO) delta 148.09, 141.15, 132.48, 130.32, 127.89, 117.27, 108.05, 54.36, 39.08, 29.64. The free base can be prepared by extraction with IN NaHC03 and DCM. LCMS-ESI (m/z) calculated for Ci0H10N2: 158.2; found 142.0 [M-NH2]+, tR = 0.83 min. NMR (400 MHz, CDC13) delta 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). 13C NMR (101 MHz, DMSO) delta 150.16, 146.67, 130.19, 128.74, 127.38, 117.77, 107.42, 56.86, 38.86, 29.14. Chiral HPLC: (R)-l-ammo-2,3-dmydro-lH-indene-l-yl)-4-carbonitrile was eluted using 5% EtOH in hexanes, plus 0.05% TEA: 95% ee, tR = 23.02 min.
	With sodium hydrogencarbonate; In dichloromethane;	The free base can be prepared by extraction with IN NaHC03 and DCM. LCMS-ESI (m/z) calculated for CioHioN2: 158.2; found 142.0 [M-NH2]+, tR = 0.83 min. 1H NMR (400 MHz, CDC13) delta 7.52 - 7.38 (m, 2H), 7.23 (dd, J = 17.4, 9.8, 1H), 4.35 (t, J = 7.6, 1H), 3.1 1 (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). 13C NMR (101 MHz, DMSO) delta 150.16, 146.67, 130.19, 128.74, 127.38, 1 17.77, 107.42, 56.86, 38.86, 29.14. Chiral HPLC: (R)-l- amino-2,3-dihydro-7H-indene-l-yl)-4-carbonitrile was eluted using 5% EtOH in hexanes, plus 0.05% TEA: 95%> ee, tR = 23.02 min.
	With sodium hydrogencarbonate; In dichloromethane;	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.

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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
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Physical hazards
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1213203-23-6

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CAS No.: 1213203-23-6

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