CAS No.190791-29-8,LASOFOXIFENE HCL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	190791-29-8
Name:	LASOFOXIFENE HCL
Article Data:	2

Formula:	C₂₈H₃₁NO₂^.C₄H₆O₆
Molecular Weight:	563.648
Synonyms:	CP 336156;(2S,3S)-2,3-dihydroxybutanedioic acid; (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]tetralin-2-ol;2-Naphthalenol,5,6,7,8-tetrahydro-6-phenyl- 5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-,(5R,- 6S)-,(2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt);2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt);2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-, (S-(R,R))-2,3-dihydroxybutanedioate (1:1) (salt);CB 336156EB;
Melting Point:	185 °C(dec.)
Boiling Point:	572.4 ºC at 760 mmHg
Flash Point:	300 ºC
PSA:	32.70000
LogP:	6.46860

Synthetic route

: 147-71-7
D-tartaric acid

: lasofoxifene

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
In ethanol for 0.0833333h; Reflux;	50.3%

: 147-71-7
D-tartaric acid

: 180916-16-9
lasofoxifene

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
In ethanol for 0.0833333h; Reflux;	50%

: 6-benzyloxy-1-[4-(2-(pyrrolidin-1-yl)ethoxy)phenyl]-3,4-dihydronaphthalen-2(1H) -one

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: cerium(III) chloride / tetrahydrofuran / 1.5 h / -10 - 0 °C / Inert atmosphere 1.2: 2 h / -10 - -5 °C 2.1: methanol 3.1: hydrogen; 5%-palladium/activated carbon / methanol; ethanol / 10 h / 50 °C / 7600.51 Torr / Autoclave 4.1: ethanol / 0.08 h / Reflux View Scheme

: 6-benzyloxy-2-phenyl-1-{4-[2-(pyrrolin-1-yl)ethoxy]phenyl}-3,4-dihydronaphthalene

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: methanol 2: hydrogen; 5%-palladium/activated carbon / methanol; ethanol / 10 h / 50 °C / 7600.51 Torr / Autoclave 3: ethanol / 0.08 h / Reflux View Scheme

: 1081-73-8
1-[2-(4-bromophenoxy)ethyl]pyrrolidine

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: magnesium / tetrahydrofuran / 20 - 30 °C / Inert atmosphere 1.2: 1 h / Reflux 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C 3.1: cerium(III) chloride / tetrahydrofuran / 1.5 h / -10 - 0 °C / Inert atmosphere 3.2: 2 h / -10 - -5 °C 4.1: methanol 5.1: hydrogen; 5%-palladium/activated carbon / methanol; ethanol / 10 h / 50 °C / 7600.51 Torr / Autoclave 6.1: ethanol / 0.08 h / Reflux View Scheme

Yield

Multi-step reaction with 6 steps
1.1: magnesium / tetrahydrofuran / 20 - 30 °C / Inert atmosphere
1.2: 1 h / Reflux
2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C
3.1: cerium(III) chloride / tetrahydrofuran / 1.5 h / -10 - 0 °C / Inert atmosphere
3.2: 2 h / -10 - -5 °C
4.1: methanol
5.1: hydrogen; 5%-palladium/activated carbon / methanol; ethanol / 10 h / 50 °C / 7600.51 Torr / Autoclave
6.1: ethanol / 0.08 h / Reflux
View Scheme

: 6-benzyloxy-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydronaphthalene

: 190791-29-8
Lasofoxifene tartrate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C 2.1: cerium(III) chloride / tetrahydrofuran / 1.5 h / -10 - 0 °C / Inert atmosphere 2.2: 2 h / -10 - -5 °C 3.1: methanol 4.1: hydrogen; 5%-palladium/activated carbon / methanol; ethanol / 10 h / 50 °C / 7600.51 Torr / Autoclave 5.1: ethanol / 0.08 h / Reflux View Scheme

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Specification

The Lasofoxifene tartrate, with its CAS registry number 190791-29-8, has the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol. And its systematic name is 2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt).

The physical properties of this chemical are as below: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 45.37; (6)ACD/BCF (pH 7.4): 356.49; (7)ACD/KOC (pH 5.5): 72.09; (8)ACD/KOC (pH 7.4): 566.43; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7; (13)Flash Point: 300 °C; (14)Enthalpy of Vaporization: 89 kJ/mol; (15)Boiling Point: 572.4 °C at 760 mmHg; (16)Vapour Pressure: 1.05E-13 mmHg at 25°C; (17)Exact Mass: 563.251917; (18)MonoIsotopic Mass: 563.251917; (19)Topological Polar Surface Area: 148; (20)Heavy Atom Count: 41; (21)Complexity: 667.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5.C(C(C(=O)O)O)(C(=O)O)O
(2)Isomeric SMILES: C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
(3)InChI: InChI=1S/C28H31NO2.C4H6O6/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;5-1(3(7)8)2(6)4(9)10/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t26-,28+;1-,2-/m11/s1
(4)InChIKey: INEHJXCWEVNEDZ-JSWINTLJSA-N