3-Deazaneplanocin A hydrochloride

Base Information

• Chemical Name: 3-Deazaneplanocin A hydrochloride
• CAS No.: 120964-45-6
• Molecular Formula: C₁₂H₁₄N₄O₃*ClH
• Molecular Weight: 298.729
• European Community (EC) Number: 802-282-8
• DSSTox Substance ID: DTXSID60561687
• Mol file: 120964-45-6.mol

Synonyms:3-deaza-neplanocin;3-deazaneplanocin;3-deazaneplanocin A;DZNep

Chemical Property of 3-Deazaneplanocin A hydrochloride

Chemical Property:

• Melting Point: 168-169℃
• PSA: 117.42000
• LogP: 0.59190
• Storage Temp.: ?20°C
• Solubility.: H2O: ≥5mg/mL
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 298.0832680
• Heavy Atom Count: 20
• Complexity: 378

Purity/Quality:

97% ^*data from raw suppliers

3-Deazaneplanocin A hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N.Cl
• Isomeric SMILES: C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N.Cl
• Uses: 3-Deazaneplanocin A is a a powerful inhibitor of S-adenosylhomocysteine hydrolase that has shown potent and selective in vitro and in vivo antiviral activities. 3-Deazaneplanocin A hydrochloride has been used to test its effect on ovarian tumor progression. It has also been used as a S-adenosyl homocysteine hydrolase (SAH) inhibitor in c33A2 cells.

Technology Process of 3-Deazaneplanocin A hydrochloride

There total 5 articles about 3-Deazaneplanocin A 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:

(1S,4R,5S)-(-)-3-<(benzyloxy)methyl>-4,5-O-isopropylidene-2-cyclopenten-1-ol methanesulfonate (89291-77-0) → 3-deazaneplanocin A hydrochloride (120964-45-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 1) NaH / 1) MeCN, r.t., 16 h, 2) reflux, 6 h

2: 69 percent / BCl₃ / CH₂Cl₂ / 3.5 h / -75 °C

3: N₂H₄ / 1.5 h / Heating

4: 1) Raney nickel, 2) 10percent HCl / 1) water, reflux, 30 min

With hydrogenchloride; boron trichloride; nickel; sodium hydride; hydrazine; In dichloromethane;

DOI:10.1021/jm00127a007

Reference yield:

4-chloro-1H-imidazo[4,5-c]pyridine (2770-01-6) → 3-deazaneplanocin A hydrochloride (120964-45-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 1) NaH / 1) MeCN, r.t., 16 h, 2) reflux, 6 h

2: 69 percent / BCl₃ / CH₂Cl₂ / 3.5 h / -75 °C

3: N₂H₄ / 1.5 h / Heating

4: 1) Raney nickel, 2) 10percent HCl / 1) water, reflux, 30 min

With hydrogenchloride; boron trichloride; nickel; sodium hydride; hydrazine; In dichloromethane;

DOI:10.1021/jm00127a007

Reference yield:

(-)-1-<(1R,4R,5S)-3-(Benzyloxymethyl)-4,5-O-isopropylidene-2-cyclopenten-1-yl>-4-chloroimidazo<4,5-c>pyridine (105522-07-4) → 3-deazaneplanocin A hydrochloride (120964-45-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 69 percent / BCl₃ / CH₂Cl₂ / 3.5 h / -75 °C

2: N₂H₄ / 1.5 h / Heating

3: 1) Raney nickel, 2) 10percent HCl / 1) water, reflux, 30 min

With hydrogenchloride; boron trichloride; nickel; hydrazine; In dichloromethane;

DOI:10.1021/jm00127a007

upstream raw materials:

(1S,4R,5S)-(-)-3-<(benzyloxy)methyl>-4,5-O-isopropylidene-2-cyclopenten-1-ol methanesulfonate

4-chloro-1H-imidazo[4,5-c]pyridine

(-)-1-<(1R,4R,5S)-3-(Hydroxymethyl)-4,5-dihydroxy-2-cyclopenten-1-yl>-4-chloroimidazo<4,5-c>pyridine

(-)-1-<(1R,4R,5S)-3-(Benzyloxymethyl)-4,5-O-isopropylidene-2-cyclopenten-1-yl>-4-chloroimidazo<4,5-c>pyridine

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