(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

Base Information

• Chemical Name: (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride
• CAS No.: 866783-13-3
• Molecular Formula: C12H18ClNO2
• Molecular Weight: 243.733
• Hs Code.: 29214990
• European Community (EC) Number: 617-905-7
• UNII: JF52QM9RUB
• DSSTox Substance ID: DTXSID20583027
• Mol file: 866783-13-3.mol

Synonyms:866783-13-3;(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride;JF52QM9RUB;(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane HCl;MFCD13194843;1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylmethanamine;hydrochloride;(1S)-4,5-Dimethoxy-1-((methylamino)methyl)benzocyclobutane hydrochloride;(S)-N-((4,5-Dimethoxybenzocyclobutan-1-yl)methyl)-N-methylamine hydrochloride;(((7S)-3,4-Dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amine hydrochloride;Bicyclo(4.2.0)octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride, (7S)-;(1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane hcl;UNII-JF52QM9RUB;(S)-1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)-N-methylmethanamine hydrochloride;SCHEMBL385259;DTXSID20583027;AMY40530;BCP10455;AKOS015907626;AC-5503;AS-72908;CS-0151042;A20090;D70918;J-500399;(1S)-4,5-Dimethoxy-1- (Methylaminomethyl)- Benzocyclobutane Hcl;(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutaneHydrochloride;(S)-N-[ pound 4,5-dimethoxybenzocyclobut-1-yl pound(c)methyl ]-N-methylamine hydrochloride;(S)-N-[(4,5-DIMETHOXYBENZOCYCLOBUT-1-YL)METHYL ]-N-METHYLAMINE HYDROCHLORIDE;(S)-N-[(4,5-Dimethoxybenzocyclobut-1-yl)methyl]-N-methylamine hydrochloride;{[(7S)-3,4-DIMETHOXYBICYCLO[4.2.0]OCTA-1(6),2,4-TRIEN-7-YL]METHYL}(METHYL)AMINE HYDROCHLORIDE;1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-methyl-methanamine hydrochloride;1-[(7S)-3,4-Dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-methylmethanamine hydrochloride;1-[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N-methylmethanamine--hydrogen chloride (1/1)

Chemical Property of (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

Chemical Property:

• Vapor Pressure: 6.95E-05mmHg at 25°C
• Boiling Point: 338.6 °C at 760 mmHg
• Flash Point: 158.6 °C
• PSA: 30.49000
• LogP: 2.75580
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 243.1026065
• Heavy Atom Count: 16
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutaneHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNCC1CC2=CC(=C(C=C12)OC)OC.Cl
• Isomeric SMILES: CNC[C@H]1CC2=CC(=C(C=C12)OC)OC.Cl
• Uses: (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride is an intermediate used in preparation of Ivabradine (I940500) which is a selective bradycardic agent with direct effect on the pacemaker If current of the sinoatrial node. (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane is an intermediate used in preparation of Ivabradine (I940500) which is a selective bradycardic agent with direct effect on the pacemaker If current of the sinoatrial node.

Technology Process of (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

There total 21 articles about (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

[{(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl](methyl)amine (866783-12-2) → 1-[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N-methylmethanamine hydrochloride (866783-13-3)

Guidance literature:

[{(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl](methyl)amine; With acetic acid; In ethanol; at 20 ℃; for 0.5h;

With hydrogenchloride; at 15 - 20 ℃; for 1h;

Reference yield: 94.0%

[{(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl](methyl)amine d-camphorsulfonate (1031767-75-5) → 1-[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N-methylmethanamine hydrochloride (866783-13-3)

Guidance literature:

[{(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl](methyl)amine d-camphorsulfonate; In dichloromethane; water; pH=10 - 11;

With hydrogenchloride; In ethanol; ethyl acetate; at 0 - 5 ℃; pH=1 - 2;

Reference yield: 88.0%

(7S)-3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (1220993-43-0) → 1-[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N-methylmethanamine hydrochloride (866783-13-3)

Guidance literature:

(7S)-3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide; With borane-THF; In tetrahydrofuran; at 20 - 50 ℃;

With methanol; In tetrahydrofuran; at 0 - 5 ℃; for 0.25h;

With hydrogenchloride; In ethyl acetate; at 0 ℃; for 2.5h; Reflux;

upstream raw materials:

[{(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl](methyl)amine

3,4-dimethoxy-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

(R,S)-4,5-dimethoxy-1,2-dihydrocyclobutabenzene-1-carboxylic acid

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid

Downstream raw materials:

3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-(methyl)amino]propyl}-7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one

ivabradine hydrochloride

ivabradine

{2-[2-({3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)-amino]propyl}amino)ethyl]-4,5-dimethoxyphenyl}acetonitrile