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[ CAS No. 154-42-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 154-42-7
Chemical Structure| 154-42-7
Structure of 154-42-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 154-42-7 ]

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Product Details of [ 154-42-7 ]

CAS No. :154-42-7 MDL No. :MFCD02730136
Formula : C5H5N5S Boiling Point : -
Linear Structure Formula :- InChI Key :WYWHKKSPHMUBEB-UHFFFAOYSA-N
M.W : 167.19 Pubchem ID :2723601
Synonyms :
Thioguanine;2-Amino-6-purinethiol;6Mercapto2aminopurine;6HPurine6thione 2amino17dihydro (9CI);6 Thioguanine;6 Mercaptoguanine;2Amino 6MP;WR1141;BW 5071;Tabloid;6-TG;NSC 76504;NSC 752
Chemical Name :2-Amino-3,7-dihydro-6H-purine-6-thione

Calculated chemistry of [ 154-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.17
TPSA : 107.22 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.16
Log Po/w (XLOGP3) : -1.11
Log Po/w (WLOGP) : -2.48
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : -0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.18
Solubility : 111.0 mg/ml ; 0.665 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 37.3 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 34.2 mg/ml ; 0.205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85

Safety of [ 154-42-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 154-42-7 ]

* 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 [ 154-42-7 ]

[ 154-42-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3056-33-5 ]
  • [ 154-42-7 ]
  • 2
  • [ 17641-08-6 ]
  • [ 154-42-7 ]
  • 2-((2-amino-7H-purin-6-yl)thio)-N-(3-methoxyphenyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
43.03% General procedure: Step 2. To the stirred solution of 6-Thioguanine (1.0 equiv.) in DMF was added K2CO3 (3.0 equiv.) and stirred for 45min. Substituted 2-chloro-N-phenylacetamide (1.0 equiv.) was then added and the reaction mixture was then stirred at RT, until the completion of the reaction. After completion of the reaction (monitored by TLC), ethyl acetate was added and washed with cold water. Combined organic layer was then dried over sodium sulfate, filtered and volatiles were removed at rotary evaporator. The crude residue was purified by flash chromatography using DCM: Methanol (97:03) as the eluent to give the desired product.
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