cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride

Base Information

• Chemical Name: cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride
• CAS No.: 130465-39-3
• Molecular Formula: C₁₆H₁₇NO₃*ClH
• Molecular Weight: 307.777
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID90432654
• ChEMBL ID: CHEMBL2261345
• Mol file: 130465-39-3.mol

Synonyms:130465-39-3;A 68930 hydrochloride;A-68930 hydrochloride;cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride;CIS-(+/-)-1-(AMINOMETHYL)-3,4-DIHYDRO-3-PHENYL-1H-2-BENZOPYRAN-5,6-DIOL HYDROCHLORIDE;A68930 (hydrochloride);(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride;1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, hydrochloride (1:1), (1R,3S)-rel-;(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;SCHEMBL1877853;CHEMBL2261345;DTXSID90432654;PQPGUUQPTSMLKU-YYLIZZNMSA-N;EX-A2665;Tox21_501234;AKOS024456652;CCG-222538;LP01234;NCGC00261919-01;AS-80158;HY-103431;CS-0027873;A-68930 hydrochloride, >=98% (HPLC), powder;SR-01000597814;J-005811;SR-01000597814-1;(1R,3S)-1-(aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride;cis-1-(aminomethyl)-3-phenyl-3,4-dihydro-5,6-dihydroxy-1H-2-benzopyran hydrochloride;1H-2-Benzopyran-5,6-diol,1-(aminomethyl)-3,4-dihydro-3-phenyl-,hydrochloride(1:1),(1R,3S)-rel-;cis-()-1-(AMinoMethyl)-3,4-dihydro-3-phenyl-1H-2-benzopyran-5,6-diolhydrochloride

Chemical Property of cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride

Chemical Property:

• Appearance/Colour: off-white Solid
• Melting Point: 250ºC
• PSA: 75.71000
• LogP: 3.91390
• Storage Temp.: −20°C
• Solubility.: H2O: ~9 mg/mL, soluble
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 307.0975211
• Heavy Atom Count: 21
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

A 68930 hydrochloride ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.Cl
• Isomeric SMILES: C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.Cl
• Uses: A 68930 Hydrochloride is a potent and selective agonist at the D1-like dopamine receptor. It demontrated neuroprotective and anti-stress effects in rat model (1,2).

Technology Process of cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol hydrochloride

There total 15 articles about cis-1-(Aminomethyl)-3-phenylisochroman-5,6-diol 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:

C22H25NO3 (130378-86-8) → (1R,3S)-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran (130465-39-3)

Guidance literature:

With hydrogenchloride; In ethanol;

DOI:10.1021/jm00173a005

Reference yield:

C20H22O3 (134647-81-7) → (1R,3S)-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran (130465-39-3)

Guidance literature:

Multi-step reaction with 4 steps

1: BF₃OEt₂ / diethyl ether / 24 h / Ambient temperature

2: LiN₃ / dimethylformamide / 3 h / 70 °C

3: lithium aluminum hydride (LAH) / diethyl ether / 1 h / 0 °C

4: 5 M HCl / ethanol / 3 h / Heating

With hydrogenchloride; lithium aluminium tetrahydride; lithium azide; boron trifluoride diethyl etherate; In diethyl ether; ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00112a034

Reference yield:

C22H23BrO3 (130378-85-7) → (1R,3S)-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran (130465-39-3)

Guidance literature:

Multi-step reaction with 3 steps

1: LiN₃ / dimethylformamide / 3 h / 70 °C

2: lithium aluminum hydride (LAH) / diethyl ether / 1 h / 0 °C

3: 5 M HCl / ethanol / 3 h / Heating

With hydrogenchloride; lithium aluminium tetrahydride; lithium azide; In diethyl ether; ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00112a034

upstream raw materials:

C₂₂H₂₅NO₃

styrene oxide

C₂₀H₂₂O₃

C₂₂H₂₃BrO₃

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