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[ CAS No. 1198-47-6 ] {[proInfo.proName]}

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Chemical Structure| 1198-47-6
Chemical Structure| 1198-47-6
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Product Details of [ 1198-47-6 ]

CAS No. :1198-47-6 MDL No. :MFCD00044701
Formula : C6H7N5S Boiling Point : -
Linear Structure Formula :- InChI Key :YEGKYFQLKYGHAR-UHFFFAOYSA-N
M.W : 181.22 Pubchem ID :70976
Synonyms :

Calculated chemistry of [ 1198-47-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.81
TPSA : 105.78 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.68 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -2.4
Solubility : 0.729 mg/ml ; 0.00403 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.9 mg/ml ; 0.00497 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 1198-47-6 ]

Signal Word:Danger Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1198-47-6 ]

* 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 [ 1198-47-6 ]

[ 1198-47-6 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 154-42-7 ]
  • [ 77-78-1 ]
  • [ 1198-47-6 ]
  • 2
  • [ 154-42-7 ]
  • [ 74-88-4 ]
  • [ 1198-47-6 ]
  • 3
  • [ 4330-21-6 ]
  • [ 1198-47-6 ]
  • [ 152965-58-7 ]
YieldReaction ConditionsOperation in experiment
55% Stage #1: 2-amino-6-(methylsulfanyl)purine With sodium hydride In acetonitrile; mineral oil at 20℃; for 0.5h; Stage #2: 2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride In acetonitrile; mineral oil at 20℃; for 20h;
With sodium hydride 1.) CH3CN, RT, 30 min, 2.) CH3CN, RT, 18 h; Yield given. Multistep reaction;
  • 4
  • [ 107-06-2 ]
  • [ 1198-47-6 ]
  • 7-(2-Chloro-ethyl)-6-methylsulfanyl-7H-purin-2-ylamine [ No CAS ]
  • [ 2879-78-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tetrabutylammomium bromide for 1h; Heating;
With potassium hydroxide; Aliquat In benzene for 1h; Heating;
  • 5
  • [ 107-04-0 ]
  • [ 1198-47-6 ]
  • 7-(2-Chloro-ethyl)-6-methylsulfanyl-7H-purin-2-ylamine [ No CAS ]
  • [ 2879-78-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tetrabutylammomium bromide In benzene for 1h; Heating;
  • 6
  • [ 109-65-9 ]
  • [ 1198-47-6 ]
  • 7-Butyl-6-methylsulfanyl-7H-purin-2-ylamine [ No CAS ]
  • [ 14666-87-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tetrabutylammomium bromide In benzene for 1h; Heating; other alkylation agents (Cl(CH2)2Br, Cl(CH2)2Cl), other base, phase-transfer catalysts; alkylation of 6-methylthio- and 6-benzyloxyguanine under phase-transfer conditions;
With potassium hydroxide; tetrabutylammomium bromide In benzene for 1h; Heating;
With potassium hydroxide; 18-crown-6 ether In benzene for 1h; Heating;
  • 7
  • [ 127047-77-2 ]
  • [ 1198-47-6 ]
  • [ 131266-16-5 ]
  • [ 131266-17-6 ]
YieldReaction ConditionsOperation in experiment
1: 17% 2: 64% With potassium carbonate In N,N-dimethyl-formamide for 18h; Ambient temperature;
  • 8
  • [ 1198-47-6 ]
  • 2'-deoxy-2'-fluorouridine [ No CAS ]
  • (2R,3R,4R,5R)-5-(2-Amino-6-methylsulfanyl-purin-9-yl)-4-fluoro-2-hydroxymethyl-tetrahydro-furan-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% In water at 37℃; for 912h; thymidine phosphorylase, purine nucleoside phosphorylase, phosphate buffer, pH 7;
  • 9
  • [ 2344-83-4 ]
  • [ 1198-47-6 ]
  • 2-amino-6-methylthio-9-(3-trimethylsilylpropyl)purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; 18-crown-6 ether 1.) benzene, 80 deg C, 1 h, 2.) 160 deg C, 2 h; Yield given. Multistep reaction;
  • 10
  • [ 1198-47-6 ]
  • 1-(2-deoxy-4-thio-β-D-ribofuranosyl)uracil [ No CAS ]
  • (2R,3S,5R)-5-(2-Amino-6-methylsulfanyl-purin-9-yl)-2-hydroxymethyl-tetrahydro-thiophen-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% With citrate buffer at 50℃; for 120h; trans-N-deoxyribosylase;
  • 11
  • S-(5′-adenosyl)-L-methionine chloride [ No CAS ]
  • [ 154034-62-5 ]
  • [ 1198-47-6 ]
YieldReaction ConditionsOperation in experiment
With human thiopurine S-methyltransferase expressed in yeast; tris hydrochloride at 21.5℃; for 1h; Enzymatic reaction;
YieldReaction ConditionsOperation in experiment
Cl2/CH3OH -> 2-Amino-6-chlorpurin;
Histamin, sd. Butanol, Δ (30-40h) -> 2-Amino-6-<2-imidazolyl-(4)-ethylamino>-purin;
Histamin, Butanol, Δ (5-6h, Bombenrohr, 140-150gradC) -> 2-Amino-6-<2-imidazolyl-(4)-ethylamino>-purin;
Hydrate;

YieldReaction ConditionsOperation in experiment
6-Methylthio-2.4.5-triaminopyrimidin, Orthoameisensaeureaethylester, Acetanhydrid (sied.);
6-Mercaptoguanin, wss. NaOH, Methyliodid;
  • 14
  • [ 6974-32-9 ]
  • [ 1198-47-6 ]
  • C32H27N5O7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N,O-bis-(trimethylsilyl)-acetamide; trimethylsilyl trifluoromethanesulfonate In acetonitrile at 130℃; for 0.0833333h; microwave irradiation;
  • 15
  • [ 10310-21-1 ]
  • [ 5188-07-8 ]
  • [ 1198-47-6 ]
YieldReaction ConditionsOperation in experiment
99% In 1-methyl-pyrrolidin-2-one at 90℃; for 0.0166667h; microwave irradiation;
55% In N,N-dimethyl-formamide at 20℃; for 16h;
  • 16
  • [ 1198-47-6 ]
  • (2R,3R,4S,5R)-2-[2-amino-6-(methylthio)-9H-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,O-bis(trimethylsilyl)acetamide; trimethylsilyl triflate / acetonitrile / 0.08 h / 130 °C / microwave irradiation 2: NH3 / methanol / 16 h / 50 °C
  • 17
  • [ 1198-47-6 ]
  • 9-(3-trimethylsilylpropyl)guanine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) KOH, crown ether 18-K-6 / 1.) benzene, 80 deg C, 1 h, 2.) 160 deg C, 2 h 2: 85 percent / glacial AcOH, 3N HCl / 4 h / 100 °C
  • 18
  • [ 1198-47-6 ]
  • [ 37113-42-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) NaH / 1.) CH3CN, RT, 30 min, 2.) CH3CN, RT, 18 h 2: 67 percent / NH3 / methanol / 4 °C
Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; acetonitrile / 0.5 h / 20 °C 1.2: 20 h / 20 °C 2.1: ammonia / methanol / 16 h / 4 °C
  • 19
  • [ 1198-47-6 ]
  • [ 152965-54-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) NaH / 1.) CH3CN, RT, 30 min, 2.) CH3CN, RT, 18 h 2: 67 percent / NH3 / methanol / 4 °C 3: 93 percent / 3-chloroperoxybenzoic acid / ethanol / 20 h / Ambient temperature
  • 20
  • [ 1198-47-6 ]
  • 2-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purin-6-yl methyl sulfone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1.) NaH / 1.) CH3CN, RT, 30 min, 2.) CH3CN, RT, 18 h 2: 67 percent / NH3 / methanol / 4 °C 3: 93 percent / 3-chloroperoxybenzoic acid / ethanol / 20 h / Ambient temperature 4: 61 percent / 3-chloroperoxybenzoic acid / ethanol / 5 °C
  • 21
  • [ 1198-47-6 ]
  • [ 22247-87-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: KOH, Aliquat / benzene / 1 h / Heating 2: aq. HCl / 3 h / 100 °C
Multi-step reaction with 2 steps 1: aq. NaOH, TBAB / benzene / 1 h / Heating 2: aq. HCl / 3 h / 100 °C
  • 22
  • [ 1198-47-6 ]
  • [ 127089-51-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: KOH, Aliquat / benzene / 1 h / Heating 2: aq. HCl / 3 h / 100 °C
Multi-step reaction with 2 steps 1: aq. NaOH, TBAB / benzene / 1 h / Heating 2: aq. HCl / 3 h / 100 °C
  • 23
  • [ 1336-21-6 ]
  • pentane diethyl ether [ No CAS ]
  • [ 4060-34-8 ]
  • [ 39030-78-9 ]
  • [ 1198-47-6 ]
  • 2-acetamido-6-methylthio-9-(2,3,5-tri-O-benzyl-β-D-arabinofuranosyl)-purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In methanol; acetic anhydride; acetonitrile VII 2-amino-6-mercapto-9-(β-D-arabinofuranosyl)purine EXAMPLE VII 2-amino-6-mercapto-9-(β-D-arabinofuranosyl)purine A suspension of 10 g. of 2-amino-6-methylthiopurine in 125 ml. of acetic anhydride was heated at 130° for 1.5 hours, with stirring, The reaction mixture was evaporated to one-half its volume and poured into 400 ml. of ether-pentane (1:1). The precipitate was collected, washed with ether, suspended in 90 ml. of methanol and treated with 10 ml. of concentrated ammonium hydroxide. After 30 minutes at room temperature, the mixture was cooled to 0° and filtered. The precipitate of 2-acetamido-6-methylthiopurine was washed with methanol and dried in vacuo at 60°. A mixture of 4.46 g. of 2-acetamido-6-methylthiopurine, 4.87 g. of 2,3,5-tri-O-benzyl-α-D-arabinofuranosylchloride, 2 g. of triethylamine and 200 ml. of acetonitrile was stirred with 4-A molecular sieves at room termperature for one week. The mixture was filtered, and the filtrate, which contained the product, was evaporated to a syrup in vacuo. The syrup was dissolved in methanol treated with Dowex-1 (bicarbonate) and the product was purified by chromatography on a Silica gel column, eluted with benzene-ethyl acetate. Evaporation of the solvent gave the syrup 2-acetamido-6-methylthio-9-(2,3,5-tri-O-benzyl-β-D-arabinofuranosyl) purine.
  • 24
  • [ 81100-62-1 ]
  • [ 1198-47-6 ]
  • [ 578-76-7 ]
  • [ 4914-73-2 ]
  • 25
  • [ 1198-47-6 ]
  • C11H18N5O12P3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / mineral oil; acetonitrile / 0.5 h / 20 °C 1.2: 20 h / 20 °C 2.1: ammonia / methanol / 16 h / 4 °C 3.1: N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; trimethyl phosphite; trichlorophosphate / 0.5 h / 0 °C 3.2: 0.5 h / 20 °C 3.3: 0.5 h / 20 °C
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