Home Cart 0 Sign in  
X

[ CAS No. 106368-32-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 106368-32-5
Chemical Structure| 106368-32-5
Chemical Structure| 106368-32-5
Structure of 106368-32-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 106368-32-5 ]

Related Doc. of [ 106368-32-5 ]

Alternatived Products of [ 106368-32-5 ]

Product Details of [ 106368-32-5 ]

CAS No. :106368-32-5 MDL No. :MFCD00128344
Formula : C11H10N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KZDIEUIKKWXKDQ-UHFFFAOYSA-N
M.W : 262.29 Pubchem ID :21792504
Synonyms :

Calculated chemistry of [ 106368-32-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.78
TPSA : 110.15 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.935 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.292 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.281 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.24

Safety of [ 106368-32-5 ]

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 [ 106368-32-5 ]

* 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.

  • Upstream synthesis route of [ 106368-32-5 ]
  • Downstream synthetic route of [ 106368-32-5 ]

[ 106368-32-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 123-06-8 ]
  • [ 106368-32-5 ]
YieldReaction ConditionsOperation in experiment
26%
Stage #1: With sodium methylate In methanol at 20℃; for 0.25 - 0.333333 h;
Stage #2: at 20℃; for 2.66667 h; Heating / reflux
A round-bottomed flask (100 mL), equipped with a reflux condenser and N2 inlet septum, was charged with 4- (methylsulfonyl) phenylhydrazine hydrochloride (2 g, 9 mmol), and sodium methoxide (0. 49 g, 9 mmol). Methanol (20 mL) was added under a stream of nitrogen at room temperature. The reaction mixture was stirred for 15-20 minutes until the purple color disappeared and a white precipitate was formed. This was followed by the addition of ethoxymethylenemalononitrile (1.1 g, 9 mmol) and stirring at room temperature for an additional 10 mins, subsequently the reaction mixture was brought to reflux for 150 mins. The cooled reaction mixture was filtered and concentrated under reduced pressure to afford the crude product. The solid residue was dissolved in ETOAC/H20. The EtOAc layer was collected, washed with saturated aqueous NACI, dried OVER NAS04 AND concentrated to give second portion of the crude product. The crude product was purified by flash chromatography (10 percent CH3OH/CH2CI2) and recrystallized from methanol to give a yellow crystalline product (625 mg, 26 percent). 'H NMR (DMSO-D6, 400 MHz) No. 3. 27 (s, 3H), 6. 98 (s, 2H), 7. 81 (d, 2H), 7. 88 (s, 1H), 8. 06 (s, 2H). LCMS : calculated for CIIHIONAO2S 262. 05, observed 262. 9 (MH+)
Reference: [1] Patent: WO2005/7658, 2005, A2, . Location in patent: Page 191
  • 2
  • [ 123-06-8 ]
  • [ 877-66-7 ]
  • [ 106368-32-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 1, p. 193 - 197
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 10, p. 3134 - 3141
[3] Letters in Drug Design and Discovery, 2017, vol. 14, # 8, p. 930 - 937
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 106368-32-5 ]

Aryls

Chemical Structure| 5334-43-0

[ 5334-43-0 ]

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile

Similarity: 0.69

Chemical Structure| 103646-82-8

[ 103646-82-8 ]

5-Amino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.68

Chemical Structure| 51516-70-2

[ 51516-70-2 ]

5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.65

Chemical Structure| 5334-28-1

[ 5334-28-1 ]

5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Chemical Structure| 51516-67-7

[ 51516-67-7 ]

5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Amines

Chemical Structure| 5334-43-0

[ 5334-43-0 ]

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile

Similarity: 0.69

Chemical Structure| 103646-82-8

[ 103646-82-8 ]

5-Amino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.68

Chemical Structure| 51516-70-2

[ 51516-70-2 ]

5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.65

Chemical Structure| 5334-28-1

[ 5334-28-1 ]

5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Chemical Structure| 51516-67-7

[ 51516-67-7 ]

5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Sulfones

Chemical Structure| 17852-67-4

[ 17852-67-4 ]

(4-(Methylsulfonyl)phenyl)hydrazine hydrochloride

Similarity: 0.58

Chemical Structure| 1263378-01-3

[ 1263378-01-3 ]

N-Methyl-4-(methylsulfonyl)aniline hydrochloride

Similarity: 0.56

Chemical Structure| 5470-49-5

[ 5470-49-5 ]

4-(Methylsulfonyl)aniline

Similarity: 0.52

Chemical Structure| 35216-39-8

[ 35216-39-8 ]

3-(Methylsulfonyl)aniline

Similarity: 0.52

Chemical Structure| 31596-87-9

[ 31596-87-9 ]

2-(Ethylsulfonyl)aniline

Similarity: 0.50

Nitriles

Chemical Structure| 5334-43-0

[ 5334-43-0 ]

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile

Similarity: 0.69

Chemical Structure| 103646-82-8

[ 103646-82-8 ]

5-Amino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.68

Chemical Structure| 64096-91-9

[ 64096-91-9 ]

4H-Benzo[4,5]imidazo[1,2-b]pyrazole-3-carbonitrile

Similarity: 0.68

Chemical Structure| 51516-70-2

[ 51516-70-2 ]

5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.65

Chemical Structure| 5334-28-1

[ 5334-28-1 ]

5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Related Parent Nucleus of
[ 106368-32-5 ]

Pyrazoles

Chemical Structure| 5334-43-0

[ 5334-43-0 ]

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile

Similarity: 0.69

Chemical Structure| 103646-82-8

[ 103646-82-8 ]

5-Amino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.68

Chemical Structure| 51516-70-2

[ 51516-70-2 ]

5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.65

Chemical Structure| 5334-28-1

[ 5334-28-1 ]

5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64

Chemical Structure| 51516-67-7

[ 51516-67-7 ]

5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Similarity: 0.64