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CAS No.: | 207679-81-0 |
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Name: | 3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C22H31NO2 |
Molecular Weight: | 341.494 |
Synonyms: | PNU 200577;Benzenemethanol,3-[(1R)-3-[bis(1-methylethyl)- amino]-1-phenylpropyl]-4-hydroxy-;3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol; |
Density: | 1.061 g/cm3 |
Melting Point: | 68-72 °C |
Boiling Point: | 490.721 °C at 760 mmHg |
Flash Point: | 233.165 °C |
PSA: | 43.70000 |
LogP: | 4.52530 |
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
With potassium carbonate In water; toluene at 50℃; for 6h; | 85% |
With potassium carbonate In water; toluene at 50℃; for 6h; Inert atmosphere; | 85% |
With potassium carbonate In water; toluene at 50℃; for 1h; | 81% |
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: (R)-(-)-3-(3-diisopropylamino-1-phenylpropyl)-4-hydroxybenzoic acid methyl ester With sodium hydroxide In methanol at 0 - 35℃; Inert atmosphere; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 5 - 25℃; for 4h; Stage #3: With water; sodium hydroxide In tetrahydrofuran at 0 - 5℃; for 3h; | 98% |
Stage #1: (R)-(-)-3-(3-diisopropylamino-1-phenylpropyl)-4-hydroxybenzoic acid methyl ester With sodium hydroxide In methanol at 0 - 35℃; Inert atmosphere; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 5 - 25℃; Stage #3: With water; sodium hydroxide In tetrahydrofuran for 3h; | 98% |
Stage #1: (R)-(-)-3-(3-diisopropylamino-1-phenylpropyl)-4-hydroxybenzoic acid methyl ester With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3.5h; Stage #2: With ammonium chloride In tetrahydrofuran at -10℃; | 95% |
With sodium bis(2-methoxyethoxy)aluminium dihydride In tetrahydrofuran at 0 - 5℃; for 2h; Inert atmosphere; |
{4-(benzyloxy)-3-[(1R)-3-(dipropan-2-ylamino)-1-phenylpropyl]phenyl}methanol
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
With hydrogen; 5% Pd(II)/C(eggshell) In methanol at 50 - 55℃; | 98% |
With hydrogen; nickel In methanol at 20℃; for 4 - 5h; | 96.5% |
With hydrogen In methanol under 3000.3 - 3750.38 Torr; | 72.5% |
methyl (R)-(-)-3-(3-diisopropylamino-1-phenyl-propyl)-4-hydroxy-benzoate 2,3-dibenzoyl-D-tartaric acid salt
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: methyl (R)-(-)-3-(3-diisopropylamino-1-phenyl-propyl)-4-hydroxy-benzoate 2,3-dibenzoyl-D-tartaric acid salt With sodium hydrogencarbonate In ethyl acetate Inert atmosphere; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3.5h; Stage #3: With ammonium chloride In tetrahydrofuran at -10 - 20℃; for 0.5h; | 95% |
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / ethyl acetate; water / Inert atmosphere 2.1: sodium hydroxide / methanol / 0 - 35 °C / Inert atmosphere 2.2: 5 - 25 °C 2.3: 3 h View Scheme |
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
With ammonium hydroxide In methanol at 20℃; for 18h; | 55% |
D-(+)-menthyl 3-(3-N,N'-diisopropylamino-1(R)-phenyl-propyl)-4-hydroxy-benzoate hydrochloride
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: D-(+)-menthyl 3-(3-N,N'-diisopropylamino-1(R)-phenyl-propyl)-4-hydroxy-benzoate hydrochloride With water; sodium hydroxide In dichloromethane pH=7 - 8; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 25℃; | 83% |
Stage #1: D-(+)-menthyl 3-(3-N,N'-diisopropylamino-1(R)-phenyl-propyl)-4-hydroxy-benzoate hydrochloride With sodium hydroxide In dichloromethane; water pH=7 - 8; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 25℃; | 83% |
(R)-6-hydroxymethyl-4-phenylchroman-2-(R)-ol
diisopropylamine
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: (R)-6-hydroxymethyl-4-phenylchroman-2-(R)-ol; diisopropylamine With hydrogen; palladium on activated charcoal In methanol at 20℃; under 3000.3 Torr; for 18h; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran Stage #3: With water In tetrahydrofuran |
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol (R)-2-acetoxy(phenyl)acetate
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
With potassium carbonate In toluene at 50℃; for 2h; | 70% |
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: (R)-[4-benzyloxy-3-(3-diisopropylamino-1-phenyl-propyl)-phenyl]-methanol fumarate With sodium carbonate; sodium hydroxide In dichloromethane; water Stage #2: With hydrogen; Raney nickel In methanol | 59% |
RS-N,N-diisopropyl-3-(2-hydroxy-5-(hydroxymethyl)phenyl)-3-phenylpropylamine
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol
Conditions | Yield |
---|---|
Stage #1: RS-N,N-diisopropyl-3-(2-hydroxy-5-(hydroxymethyl)phenyl)-3-phenylpropylamine With D-Malic acid In di-isopropyl ether; isopropyl alcohol at 20 - 80℃; Stage #2: With sodium hydrogencarbonate In water pH=10; Product distribution / selectivity; | 40.2% |
Multi-step reaction with 2 steps 1: tert-Amyl alcohol / 25 - 70 °C 2: potassium carbonate / toluene; water / 1 h / 50 °C View Scheme | |
Multi-step reaction with 2 steps 1: tetrahydrofuran / 10 - 55 °C 2: potassium carbonate / toluene; water / 50 - 55 °C View Scheme |
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Molecular Structure of (R)-5-Hydroxymethyl tolterodine (CAS NO.207679-81-0):
Systematic Name: 2-[(1R)-3-(Dipropan-2-ylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol
SMILES: Oc1ccc(cc1[C@@H](c2ccccc2)CCN(C(C)C)C(C)C)CO
InChI: InChI=1/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
InChIKey: DUXZAXCGJSBGDW-HXUWFJFHBB
Molecular Formula: C22H31NO2
Molecular Weight: 341.49
Index of Refraction: 1.563
Molar Refractivity: 104.604 cm3
Molar Volume: 321.89 cm3
Surface Tension: 42.998 dyne/cm
Density: 1.061 g/cm3
Flash Point: 233.165 °C
Enthalpy of Vaporization: 79.759 kJ/mol
Boiling Point: 490.721 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C
(R)-5-Hydroxymethyl tolterodine (CAS NO.207679-81-0), its Synonyms are 3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol ; Benzenemethanol,3-[(1R)-3-[bis(1-methylethyl)- amino]-1-phenylpropyl]-4-hydroxy- .