Home Cart 0 Sign in  
X

[ CAS No. 37398-49-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 37398-49-5
Chemical Structure| 37398-49-5
Chemical Structure| 37398-49-5
Structure of 37398-49-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 37398-49-5 ]

Related Doc. of [ 37398-49-5 ]

Alternatived Products of [ 37398-49-5 ]

Product Details of [ 37398-49-5 ]

CAS No. :37398-49-5 MDL No. :MFCD07357443
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WISLYNBDMYWHNF-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :10464460
Synonyms :

Calculated chemistry of [ 37398-49-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.15
TPSA : 53.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.12 mg/ml ; 0.035 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.46 mg/ml ; 0.051 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.549 mg/ml ; 0.00376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 37398-49-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 37398-49-5 ]

* 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 [ 37398-49-5 ]
  • Downstream synthetic route of [ 37398-49-5 ]

[ 37398-49-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 100-48-1 ]
  • [ 541-50-4 ]
  • [ 37398-49-5 ]
YieldReaction ConditionsOperation in experiment
71.9% With ammonium peroxydisulfate; sulfuric acid; silver nitrate In dichloromethane; waterReflux Step 1 : 2-Acetylisonicotinonitrile To a solution of isonicotinonitrile (52 g, 0.5 mol) in dichloromethane (1300 mL) and water (1 100 mL) were added ammonium persulfate ((NH4)2S208) (170 g, 0.75 mol), silver nitrate (6.8 g, 0.04 mol) and aqueous sulfuric acid (40 mL, 98percent sulfuric acid in 400 mL). A solution of 3-oxo-butyric acid (1 10 g, 1.25 mol) in dichloromethane (100 mL) was added dropwise while keeping the mixture refluxing. The reaction mixture was refluxed for 2 h. The resulting mixture was basified to pH -8-9 using sodium carbonate powder. The mixture was filtered and the filtrate was extracted with dichloromethane (500 mL x 3). The combined organics were dried over sodium sulfate, and concentrated under reduced pressure. The residue was recrystallized from ethanol to afford 2-acetylisonicotinonitrile (52.0 g, 71.9percent).
Reference: [1] Patent: WO2013/150416, 2013, A1, . Location in patent: Page/Page column 117
  • 2
  • [ 100-48-1 ]
  • [ 127-17-3 ]
  • [ 37398-49-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2866 - 2869
  • 3
  • [ 100-48-1 ]
  • [ 56-41-7 ]
  • [ 37398-49-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3738 - 3741
  • 4
  • [ 100-48-1 ]
  • [ 72-19-5 ]
  • [ 37398-49-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3738 - 3741
  • 5
  • [ 155806-66-9 ]
  • [ 37398-49-5 ]
  • [ 145947-94-0 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 8, p. 2125 - 2131
  • 6
  • [ 100-48-1 ]
  • [ 431-03-8 ]
  • [ 37398-49-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 10, p. 2801 - 2815
[2] Journal of Chemical Research, Miniprint, 1982, # 10, p. 2801 - 2815
  • 7
  • [ 155806-66-9 ]
  • [ 37398-49-5 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 8, p. 2125 - 2131
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 37398-49-5 ]

Ketones

Chemical Structure| 1122-62-9

[ 1122-62-9 ]

1-(Pyridin-2-yl)ethanone

Similarity: 0.81

Chemical Structure| 159307-02-5

[ 159307-02-5 ]

6-Acetylpicolinonitrile

Similarity: 0.81

Chemical Structure| 10470-83-4

[ 10470-83-4 ]

5,8-Quinolinequinone

Similarity: 0.75

Chemical Structure| 56826-69-8

[ 56826-69-8 ]

6,7-Dihydro-5H-quinoline-8-one

Similarity: 0.75

Chemical Structure| 53400-41-2

[ 53400-41-2 ]

7,8-Dihydroquinolin-5(6H)-one

Similarity: 0.71

Nitriles

Chemical Structure| 1531-18-6

[ 1531-18-6 ]

2-Ethylisonicotinonitrile

Similarity: 0.83

Chemical Structure| 159307-02-5

[ 159307-02-5 ]

6-Acetylpicolinonitrile

Similarity: 0.81

Chemical Structure| 206201-64-1

[ 206201-64-1 ]

6-Formylnicotinonitrile

Similarity: 0.75

Chemical Structure| 39965-81-6

[ 39965-81-6 ]

2,6-Dimethylisonicotinonitrile

Similarity: 0.74

Chemical Structure| 2739-97-1

[ 2739-97-1 ]

2-Pyridylacetonitrile

Similarity: 0.71

Related Parent Nucleus of
[ 37398-49-5 ]

Pyridines

Chemical Structure| 1531-18-6

[ 1531-18-6 ]

2-Ethylisonicotinonitrile

Similarity: 0.83

Chemical Structure| 1122-62-9

[ 1122-62-9 ]

1-(Pyridin-2-yl)ethanone

Similarity: 0.81

Chemical Structure| 159307-02-5

[ 159307-02-5 ]

6-Acetylpicolinonitrile

Similarity: 0.81

Chemical Structure| 206201-64-1

[ 206201-64-1 ]

6-Formylnicotinonitrile

Similarity: 0.75

Chemical Structure| 39965-81-6

[ 39965-81-6 ]

2,6-Dimethylisonicotinonitrile

Similarity: 0.74