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[ CAS No. 55146-05-9 ] {[proInfo.proName]}

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Chemical Structure| 55146-05-9
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Product Details of [ 55146-05-9 ]

CAS No. :55146-05-9 MDL No. :MFCD22207485
Formula : C8H11N5O Boiling Point : -
Linear Structure Formula :- InChI Key :ZCPOCPBDXIGEFE-UHFFFAOYSA-N
M.W : 193.21 Pubchem ID :95804
Synonyms :

Calculated chemistry of [ 55146-05-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.19
TPSA : 89.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.46 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.77 mg/ml ; 0.00918 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.817 mg/ml ; 0.00423 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 55146-05-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55146-05-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 55146-05-9 ]

[ 55146-05-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 4330-21-6 ]
  • [ 55146-05-9 ]
  • 7-[2-deoxy-3,5-di-O-(4-toluoyl)-β-D-erythro-pentofuranosyl]-6-isopropoxy-9H-purin-2-amine [ No CAS ]
  • [ 193905-31-6 ]
YieldReaction ConditionsOperation in experiment
1: 35% 2: 36% With potassium hydroxide; Tris(3,6-dioxaheptyl)amine In acetonitrile for 0.333333h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
5.9 g (30.5 mmol, 87%) 11.a a) a) 2-Amino-6-isopropoxy-9H-purine Sodium (Aldrich, lot #9621CL, 4.1 g, 176.9 mmol) was reacted with 150 mL of isopropanol, 2-Amino-6-chloropurine (Sigma, lot #69F4064, 6.0 g, 35.4 mmol) was added and the reaction stirred at 50° C. for 24 hours. The solution was cooled and brought to pH 7 with 1N HCl. The solvents were evaporated to one-half volume. The precipitate was filtered, washed with water and dried to give 5.9 g (30.5 mmol, 87%); mp=204°-206° C. 1 H NMR (DMSO-d6) δ 12.35 (s, 1H, NH), 7.77 (s, 1H, H8), 6.13 (s, 2H, NH2), 5.52-5.39 (m, 1H, OCH), 1.32 (d, J=6.25 Hz, 6H, 2 CH3). Calcd. for C8 H11 N5 O*0.15HCl: C, 48.36; H, 5.66; N, 35.25 Found: C, 48.25; H, 5.45; N, 35.39.
  • 3
  • [ 55146-05-9 ]
  • [ 159791-63-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 35 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 83 percent / NaOMe / methanol / 0.5 h / Ambient temperature 3: 82 percent / 2N aq.NaOH / H2O / 100 h / 50 °C
  • 4
  • [ 55146-05-9 ]
  • 2'-deoxy-O<SUP>6</SUP>-isopropylguanosine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 36 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 76 percent / NaOMe / methanol / 0.5 h / Ambient temperature
  • 5
  • [ 55146-05-9 ]
  • [ 193905-42-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 35 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 83 percent / NaOMe / methanol / 0.5 h / Ambient temperature
  • 6
  • [ 30516-87-1 ]
  • [ 55146-05-9 ]
  • trans-N-deoxyribosylase [ No CAS ]
  • 2-Amino-9-(3-azido-2,3-dideoxy-β-D-erythro-pentofuranosyl)-6-isopropoxy-9H-purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% 11.b b) b) 2-Amino-9-(3-azido-2,3-dideoxy-β-D-erythro-pentofuranosyl)-6-isopropoxy-9H-purine To 800 mL of an aqueous pH 6.0, 50 mM citrate buffer, prepared as described in Example 2c. was added 2-amino-6-isopropoxypurine (0.159 g, 0.8 mmol) and 3'-azido-3'-deoxythymidine (1.069 g, 4.0 mmol). Solution was achieved by heating the mixture at 50° C. with sonication. A sample was removed as a control. A 40 mL solution of trans-N-deoxyribosylase (Example 2b) with an activity of 1500 units/mL was added. The reaction was heated at 50° C. Six days later, 0.159 g, 0.8 mmol, of 2-amino-6-isopropoxypurine was added to the reaction. Fifteen days after the reaction was started, another 0.159 g, 0.8 mmol, of 2-amino-6-isopropoxypurine and 0.428 g, 1.6 mmol, of 3'-azido-3'-deoxythymidine were added to the reaction. Twenty-seven days after the reaction was started, 0.159 g, 0.58 mmoles, of 2-amino-6-isopropoxypurine was added to the reaction. The reaction was stopped after thirty-three days. The reaction was heated at 80° C. to precipitate the enzyme and filtered. The aqueous solution was extracted with ethyl acetate to remove the product. The combined ethyl acetate fractions were dried with magnesium sulfate, filtered, and the solvent was removed in vacuo to give a foam. The foam was chromatographed on basic alumina grade 1 eluted with chloroform/methanol (95:5, v/v). The product containing fractions were combined and the solvent removed in vacuo to give the product as a foam (28% yield). mp=195°-197° C. 1 H NMR (DMSO-d6) δ 8.06 (s, 1H, 8H), 6.4 (br s, 2H, 2NH2), 6.14 (t, J=6.44 Hz, 1H, 1'H), 5.5-5.4 (m, 1H, CH), 5.14 (t, J=5.6 Hz, 1H, 5OH), 4.6-4.5 (m 1H, 3'H), 3.9-3.8 (m, 1H, 4'H), 3.6-3.47 (m, 2H, 5'H), 2.89-2.76 and 2.5-2.4 (m, 2H, 2'H), 1.3 (d, J=6.25 Hz, 6H, (CH3)2). Calcd. for C13 H18 8 O3: C, 46.70; H, 5.43; N, 33.52; Found: C, 46.97; H, 5.52; N, 33.28,
  • 7
  • [ 10310-21-1 ]
  • [ 67-63-0 ]
  • [ 55146-05-9 ]
YieldReaction ConditionsOperation in experiment
59% With sodium Inert atmosphere; Reflux; 3.1.1. General procedure for synthesis of 6-oxyalkyl/aryl/benzyl purines (8-32) General procedure: To a solution of Na (1.36 equiv) in the appropriate alcohol (20 equiv) was added the appropriately substituted purine under an argon atmosphere. The reaction mixture was stirred at reflux for 2-6 h and then allowed to stir at room temperature overnight under argon. Deionized water (10-20 mL) was added and the reaction mixture was neutralized by addition of acetic acid. The neutralized solution was then extracted with diethyl ether. The ethereal layers were pooled, dried over Na2SO4, concentrated, and dried in vacuum over P2O5 at 25 °C. In most cases, the crude material was purified by column chromatography (CC) over silica gel G.
43% With sodium hydride for 4h; Reflux; General Procedure 1 General procedure: Sodium or sodium hydride (7-10 mmol) was dissolved inthe appropriate alcohol (5-10 mL). Following the dissolutionand the hydrogen production, 2-amino-6-chloropurine (3) (1-3 mmol) was added and the mixture was refluxed for 4 hthen stirred at room temperature overnight. The reaction was acidified to pH 6 with glacial acetic acid and extracted withdiethylether (3 X 10 mL). The combined organic layers weredried over anhydrous MgSO4, and the solvent was removedunder vacuum. When necessary, the crude product was purifiedwith flash or circular chromatography with a mixture ofdichloromethane/methanol as eluent.
  • 8
  • [ 67-63-0 ]
  • 1-(2-amino-9H-purin-6-yl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride [ No CAS ]
  • [ 55146-05-9 ]
YieldReaction ConditionsOperation in experiment
55% Stage #1: isopropyl alcohol With sodium hydride In dimethyl sulfoxide at 25℃; Stage #2: 1-(2-amino-9H-purin-6-yl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride In dimethyl sulfoxide for 24h; Heating;
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