CAS No.286930-02-7,(R) Fesoterodine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	286930-02-7
Name:	(R) Fesoterodine
Article Data:	27

Formula:	C₂₆H₃₇NO₃
Molecular Weight:	411.585
Synonyms:	(R) Fesoterodine;Propanoic Acid 2-Methyl- 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl Ester;2-Methylpropanoic acid 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester;Fesoterodine;Unii-621G617227
Density:	1.043 g/cm³
Boiling Point:	518.9 °C at 760 mmHg
Flash Point:	267.6 °C
PSA:	49.77000
LogP:	5.48800

Synthetic route

: 79-30-1
isobutyryl chloride

: 207679-81-0
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
With sodium hydroxide In water; toluene at 20℃; Product distribution / selectivity; Inert atmosphere;	98%
With sodium hydroxide In water; toluene at 20℃; for 0.166667h; Product distribution / selectivity; Inert atmosphere;	98%
With sodium hydroxide In water; toluene at 20℃; Inert atmosphere;	98%

: 1539220-58-0
(R)-2-(3-N,N-diisopropylamino-1-phenylpropyl)-4-trityloxymethylphenoxyisobutyrate

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
With hydrogenchloride In water; acetonitrile at 50℃; for 1h; pH=2 - 2.5; Concentration; Time;	98%

: fesoterodine fumarate

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
In dichloromethane; water at 20 - 30℃; Product distribution / selectivity;	92.6%

: 97-72-3
2-Methylpropionic anhydride

: 207679-81-0
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; ethanol at 0 - 20℃; Inert atmosphere;	83.8%

: 1391913-28-2
(R)-3-(N,N'-diisopropylamino-1-phenyl-propyl)-4-isobutyryloxy-benzoic acid

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
With dimethylsulfide borane complex In tetrahydrofuran at 10 - 25℃;	60.5%

: 79-30-1
isobutyryl chloride

: 207679-81-0
(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol

A: 286930-02-7
fesoterodine

B: 1208313-13-6
C30H43NO4

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at -10 - -5℃; for 2.5h; Product distribution / selectivity;
With triethylamine In dichloromethane at -10 - -5℃; for 2.5h; Product distribution / selectivity;
Stage #1: isobutyryl chloride; (R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)-phenol In dichloromethane at -10 - -5℃; for 2.5h; Stage #2: With sodium carbonate In dichloromethane; water Product distribution / selectivity;

...Expand

: 1206695-46-6
2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-methylphenyl isobutyrate mandelate

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water for 0.166667h;

: N,N-diisopropyl-3-(2-hydroxy-5-methyloxycarbonylphenyl)-3-phenylpropanamine

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: ethanol / 20 - 60 °C / Inert atmosphere 2.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 2.2: 3.5 h / 20 °C 2.3: 0.5 h / -10 - 20 °C 3.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1.1: ethanol / 60 °C / Inert atmosphere 2.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 3.5 h / 20 °C 3.2: -10 °C 4.1: sodium hydroxide / toluene; water / 0.17 h / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1.1: ethanol / 60 °C / Inert atmosphere 2.1: sodium hydrogencarbonate / ethyl acetate; water / Inert atmosphere 3.1: sodium hydroxide / methanol / 0 - 35 °C / Inert atmosphere 3.2: 5 - 25 °C 3.3: 3 h 4.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0 - 30 °C / Inert atmosphere 2.1: D-Malic acid / isopropyl alcohol; di-isopropyl ether / 20 - 80 °C 2.2: pH 10 View Scheme

: 99-76-3
methyl 4-hydroxylbenzoate

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: methanesulfonic acid / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 20 - 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 3.2: 3.5 h / 20 °C 3.3: 0.5 h / -10 - 20 °C 4.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: methanesulfonic acid / water / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 4.1: lithium aluminium tetrahydride / tetrahydrofuran / 3.5 h / 20 °C 4.2: -10 °C 5.1: sodium hydroxide / toluene; water / 0.17 h / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: methanesulfonic acid / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate; water / Inert atmosphere 4.1: sodium hydroxide / methanol / 0 - 35 °C / Inert atmosphere 4.2: 5 - 25 °C 4.3: 3 h 5.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: 1-methyl-piperazine / toluene / 25 - 110 °C 1.2: 5 h / 60 - 65 °C 2.1: hydrogen / 5%-palladium/activated carbon / methanol / 25 - 50 °C / 10343.2 Torr / Autoclave 3.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 0 - 30 °C / Inert atmosphere 4.1: D-Malic acid / isopropyl alcohol; di-isopropyl ether / 20 - 80 °C 4.2: pH 10 View Scheme

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

: 286930-02-7
fesoterodine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: methanesulfonic acid / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 20 - 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 3.2: 3.5 h / 20 °C 3.3: 0.5 h / -10 - 20 °C 4.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: methanesulfonic acid / water / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate / Inert atmosphere 4.1: lithium aluminium tetrahydride / tetrahydrofuran / 3.5 h / 20 °C 4.2: -10 °C 5.1: sodium hydroxide / toluene; water / 0.17 h / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: methanesulfonic acid / 50 - 55 °C / Inert atmosphere 2.1: ethanol / 60 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / ethyl acetate; water / Inert atmosphere 4.1: sodium hydroxide / methanol / 0 - 35 °C / Inert atmosphere 4.2: 5 - 25 °C 4.3: 3 h 5.1: sodium hydroxide / toluene; water / 20 °C / Inert atmosphere View Scheme

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Specification

This chemical is called 2-Methylpropanoic acid 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester, and its systematic name is 2-{(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl 2-methylpropanoate. With the molecular formula of C₂₆H₃₇NO₃, its molecular weight is 411.58. The CAS registry number of this chemical is 286930-02-7.

Other characteristics of the 2-Methylpropanoic acid 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester can be summarised as followings: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 3.4; (6)ACD/BCF (pH 7.4): 6.11; (7)ACD/KOC (pH 5.5): 11.03; (8)ACD/KOC (pH 7.4): 19.82; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 123.28 cm³; (15)Molar Volume: 394.4 cm³; (16)Polarizability: 48.87×10^-24cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.043 g/cm³; (19)Flash Point: 267.6 °C; (20)Enthalpy of Vaporization: 83.33 kJ/mol; (21)Boiling Point: 518.9 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Oc1ccc(cc1[C@@H](c2ccccc2)CCN(C(C)C)C(C)C)CO)C(C)C
2.InChI: InChI=1/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
3.InChIKey: DCCSDBARQIPTGU-HSZRJFAPBK