CAS No.124937-51-5,Tolterodine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	124937-51-5
Name:	Tolterodine
Article Data:	29

Formula:	C₂₂H₃₁NO
Molecular Weight:	325.494
Synonyms:	Phenol,2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-, (R)-;(+)-Tolterodine;(R)-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine;(R)-(+)-Tolterodine;(R)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamine;(R)-N,N-Diisopropyl-N-[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]amine;(R)-Tolterodine;Kabi 2234;PNU 200583;
Density:	1.003 g/cm³
Boiling Point:	442.2 °C at 760 mmHg
Flash Point:	192.1 °C
Appearance:	white like or light brown crystalline powder
Hazard Symbols:	Xn,N
Risk Codes:	63-51/53
Safety:	22-36/37-57
PSA:	23.47000
LogP:	5.34140

Synthetic route

: 848768-06-9
(R)-3-(2-(benzyloxy)-5-methylphenyl)-N,N-diisopropyl-3-phenylpropan-1-amine

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol at 20℃; for 24h;	100%
With palladium on activated charcoal; hydrogen In methanol at 20℃; for 24h;	100%
With hydrogen; palladium on activated charcoal In methanol at 20℃; under 760 Torr; for 12h;	97%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 1125.11 Torr; for 24h;	94%

: (R)-N,N-diisopropyl-3-[2-(benzyloxy)-5-methylphenyl]-3-phenylpropan-1-amine

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With hydrogenchloride In isopropyl alcohol at 50℃; for 22h;	98%

: 828933-86-4
(4R)-6-methyl-4-phenylchroman-2-ol

: 108-18-9
diisopropylamine

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With sodium cyanoborohydride; acetic acid In methanol at 20℃; for 72h; Inert atmosphere;	93%
With palladium 10% on activated carbon; hydrogen In methanol at 50℃; under 2585.81 Torr; for 12h; Autoclave;	93%
With hydrogen; palladium on activated charcoal In methanol under 2585.74 Torr; for 12h; Heating;	91%

: 1275593-51-5
(Z)-2-(3-(diisopropylamino)-1-phenylprop-1-enyl)-4-methylphenol

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With 1,2-bis [(2S,5S)-2,5-diphenylphospholano]ethane 1,5-cyclooctadiene rhodium(I) tetrafluoroborate; hydrogen; lithium tert-butoxide In toluene at 20℃; under 2585.81 Torr; for 2h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	89%

: 518360-71-9
(R)-N,N-diisopropyl-3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-amine

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid	87%
Stage #1: (R)-N,N-diisopropyl-3-(2-methoxy-5-methylphenyl)-3-phenylpropan-1-amine With boron tribromide In dichloromethane at -78 - 0℃; Stage #2: With methanol In dichloromethane at -78 - 20℃; optical yield given as %ee;

: 906532-18-1
diisopropyl-(3-phenyl-3-p-toluyloxypropyl)amine

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
Stage #1: diisopropyl-(3-phenyl-3-p-toluyloxypropyl)amine With sulfuric acid In water at 20℃; for 3h; Stage #2: With sodium hydroxide In water for 0.5h; pH=9 - 10; Product distribution / selectivity;	82%
Stage #1: diisopropyl-(3-phenyl-3-p-toluyloxypropyl)amine at 20℃; for 3h; Stage #2: With sodium hydroxide In water for 0.5h; pH=9 - 10; Product distribution / selectivity;

: 851789-55-4
C29H37NO3S

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With sodium hydroxide In methanol for 4h; Heating;	82%

: 106-44-5
p-cresol

: 906532-26-1
3-(N,N-diisopropylamino)-1-phenylpropan-1-ol

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
Stage #1: p-cresol; 3-(N,N-diisopropylamino)-1-phenylpropan-1-ol With sulfuric acid In water at 40℃; for 3h; Stage #2: With sodium hydroxide In water for 0.5h; pH=9 - 10; Product distribution / selectivity;	80%

: 828933-86-4
(4R)-6-methyl-4-phenylchroman-2-ol

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With sodium cyanoborohydride; acetic acid; diisopropylamine In methanol at 20℃; for 72h;	48%

: 215929-29-6
(R)-3-(2-Benzyloxy-5-methyl-phenyl)-N,N-diisopropyl-3-phenyl-propionamide

: 124937-51-5
(R)-(+)-tolterodine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; hydrogen; palladium on activated charcoal 1) ether, rt, overnight; 2) MeOH, 1 atm, rt, overnight; Yield given. Multistep reaction;
Multi-step reaction with 2 steps 1: dimethylsulfide borane complex / tetrahydrofuran / 20 h / Inert atmosphere; Reflux 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C / 1125.11 Torr View Scheme

Raw Materials

98-80-6

827007-19-2

4072-13-3

848768-06-9

108-18-9

92-48-8

828933-86-4

106-44-5

Downstream Products

207679-81-0

286930-02-7

Total:82 Page 1 of 3 1 2 3 Next>>

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Specification

The Tolterodine is an organic compound with the formula C₂₂H₃₁NO. The IUPAC name of this chemical is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol. With the CAS registry number 124937-51-5, it is also named as 2-[3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol. The product's categories are Tolterodine; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is used in the treatment of urinary incontinence.

Physical properties about Tolterodine are: (1)ACD/LogP: 5.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 11.41; (6)ACD/BCF (pH 7.4): 19.97; (7)ACD/KOC (pH 5.5): 26.21; (8)ACD/KOC (pH 7.4): 45.89; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 102.97 cm³; (15)Molar Volume: 324.3 cm³; (16)Polarizability: 40.82×10^-24cm³; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.003 g/cm³; (19)Flash Point: 192.1 °C; (20)Enthalpy of Vaporization: 72.66 kJ/mol; (21)Boiling Point: 442.2 °C at 760 mmHg; (22)Vapour Pressure: 1.97E-08 mmHg at 25°C.

Preparation: it is produced by trans-cinnamic acid and p-cresol in the reaction of concentrated sulfuric acid environment, the product generated after cooling and crystallization. Reaction is as follows:

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1C(c2ccccc2)CCN(C(C)C)C(C)C)C
(2)InChI: InChI=1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
(3)InChIKey: OOGJQPCLVADCPB-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
(5)Std. InChIKey: OOGJQPCLVADCPB-UHFFFAOYSA-N