Home Cart 0 Sign in  
X

[ CAS No. 176530-47-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 176530-47-5
Chemical Structure| 176530-47-5
Chemical Structure| 176530-47-5
Structure of 176530-47-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 176530-47-5 ]

Related Doc. of [ 176530-47-5 ]

Alternatived Products of [ 176530-47-5 ]

Product Details of [ 176530-47-5 ]

CAS No. :176530-47-5 MDL No. :MFCD01444000
Formula : C7H5ClN2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YKVAWSVTEWXJGJ-UHFFFAOYSA-N
M.W : 216.71 Pubchem ID :1481007
Synonyms :

Calculated chemistry of [ 176530-47-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.15
TPSA : 79.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0499 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -4.45
Solubility : 0.00761 mg/ml ; 0.0000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0415 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 176530-47-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 176530-47-5 ]

* 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 [ 176530-47-5 ]

[ 176530-47-5 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
entspr. 4-Oxo-pyrimidin, POCl3;
d.entspr.Hydroxypyrimidin,POCl3;
  • 2
  • [ 22288-78-4 ]
  • [ 176530-47-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / 1,4-dioxane / 24 h / 90 °C / Sealed tube 2: trichlorophosphate / 12 h / 106 °C
  • 3
  • [ 176530-46-4 ]
  • [ 176530-47-5 ]
YieldReaction ConditionsOperation in experiment
73% With trichlorophosphate at 106℃; for 12h; 1 4-chloro-2-(methylthio)thieno[3, 2-d]pyrimidine (intermediate 11 in Scheme 2) Phosphorus oxychloride (17.9 ml, 192 mmol) was added to compound 10 (3.80 g, 19.2 mmol) in a reaction flask and heated at 106 °C (reflux) for 12h. The reaction was followed by TLC. When reaction was completed, the phosphorus oxychloride was removed by distillation and the remaining reaction mixture was cooled down to 0 °C, then it was quenched by dropwise addition of saturated aqueous sodium bicarbonate until pH 7 was obtained. The aqueous layer was extracted with DCM (thrice) and the combined organic layers were washed with brine and then concentrated under reduced pressure. The product was obtained as a white powder(3.04 g, 73%).’H NMR (500 MHz, CDC13) ö 7.98 (d, J= 5.5 Hz, 1H), 7.45 (d, J= 5.5 Hz, 1H), 2.65 (s, 3H). ‘3C NMR (126 MHz, CDC13) ö 168.9, 162.5, 154.6, 137.5, 126.1, 124.2, 14.7. MS [ESIH1 m/z: 217.03 and 219.03 [M+Hjb
  • 4
  • [ 176530-47-5 ]
  • [ 2241548-42-3 ]
YieldReaction ConditionsOperation in experiment
91% With ammonium hydroxide at 90℃; for 12h; 1 2-(methylthio,)thieno[3, 2-d]pyrimidin-4-amine (intermediate 12 in Scheme 2) Ammonium hydroxide 28% (18.7 ml, 592 mmol) was added to intermediate 11 (1.28 g, 5.93 mmol). The reaction was heated to 90 °C for 12h (overnight). The reaction was followed by TLC. The mixture was then allowed to cool to RT, filtered, washed with water and air dried. The product was obtained as a light green powder (1.06 g, 91%).’H NMR (500 MHz, DMSO) ö 8.06 (d, J 5.4 Hz, 1H), 7.48 (s, 2H), 7.26 (d, J= 5.3 Hz, 1H), 2.46 (s, 3H). ‘3C NMR (126 MHz, DMSO) ö 166.7, 160.5, 157.7, 133.7, 123.6, 110.8, 13.3. MS [ESIi m/z: 198.05 [M+Hj
  • 5
  • [ 176530-47-5 ]
  • [ 2241548-43-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ammonium hydroxide / 12 h / 90 °C 2: toluene / 48 h / 130 °C
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 176530-47-5 ]

Chlorides

Chemical Structure| 16269-66-2

[ 16269-66-2 ]

4-Chlorothieno[3,2-d]pyrimidine

Similarity: 0.84

Chemical Structure| 16234-14-3

[ 16234-14-3 ]

2,4-Dichlorothieno[3,2-d]pyrimidine

Similarity: 0.79

Chemical Structure| 225385-03-5

[ 225385-03-5 ]

6-Bromo-4-chlorothieno[3,2-d]pyrimidine

Similarity: 0.78

Chemical Structure| 31169-27-4

[ 31169-27-4 ]

7-Bromo-4-chlorothieno[3,2-d]pyrimidine

Similarity: 0.74

Chemical Structure| 74901-69-2

[ 74901-69-2 ]

2,4-Dichloro-6,7-dihydrothieno[3,2-d]pyrimidine

Similarity: 0.67

Sulfides

Chemical Structure| 51660-11-8

[ 51660-11-8 ]

4-Chloro-2-(methylthio)-5,6,7,8-tetrahydroquinazoline

Similarity: 0.62

Chemical Structure| 61044-96-0

[ 61044-96-0 ]

4-Chloro-5-methyl-2-(methylthio)pyrimidine

Similarity: 0.56

Chemical Structure| 583878-42-6

[ 583878-42-6 ]

Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.53

Chemical Structure| 6299-25-8

[ 6299-25-8 ]

4,6-Dichloro-2-(methylthio)pyrimidine

Similarity: 0.53

Chemical Structure| 434941-55-6

[ 434941-55-6 ]

4-(4-Chlorophenyl)-2-(methylthio)pyrimidine

Similarity: 0.51

Related Parent Nucleus of
[ 176530-47-5 ]

Other Aromatic Heterocycles

Chemical Structure| 16269-66-2

[ 16269-66-2 ]

4-Chlorothieno[3,2-d]pyrimidine

Similarity: 0.84

Chemical Structure| 16234-14-3

[ 16234-14-3 ]

2,4-Dichlorothieno[3,2-d]pyrimidine

Similarity: 0.79

Chemical Structure| 225385-03-5

[ 225385-03-5 ]

6-Bromo-4-chlorothieno[3,2-d]pyrimidine

Similarity: 0.78

Chemical Structure| 31169-27-4

[ 31169-27-4 ]

7-Bromo-4-chlorothieno[3,2-d]pyrimidine

Similarity: 0.74

Chemical Structure| 74901-69-2

[ 74901-69-2 ]

2,4-Dichloro-6,7-dihydrothieno[3,2-d]pyrimidine

Similarity: 0.67