Home Cart 0 Sign in  
X

[ CAS No. 85692-37-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 85692-37-1
Chemical Structure| 85692-37-1
Chemical Structure| 85692-37-1
Structure of 85692-37-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 85692-37-1 ]

Related Doc. of [ 85692-37-1 ]

Alternatived Products of [ 85692-37-1 ]

Product Details of [ 85692-37-1 ]

CAS No. :85692-37-1 MDL No. :MFCD08668178
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IZVOHCMELOUFRA-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :14339671
Synonyms :

Calculated chemistry of [ 85692-37-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.68
TPSA : 34.89 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 13.2 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 60.1 mg/ml ; 0.484 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 10.1 mg/ml ; 0.0815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 85692-37-1 ]

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

Application In Synthesis of [ 85692-37-1 ]

* 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 [ 85692-37-1 ]
  • Downstream synthetic route of [ 85692-37-1 ]

[ 85692-37-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 616-47-7 ]
  • [ 141-78-6 ]
  • [ 85692-37-1 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 14, p. 2892 - 2898
[2] Organic Letters, 2018, vol. 20, # 12, p. 3541 - 3544
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 11, p. 2691 - 2698
  • 2
  • [ 616-47-7 ]
  • [ 1696-20-4 ]
  • [ 85692-37-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 44, p. 11546 - 11549[2] Angew. Chem., 2013, vol. 125, # 44, p. 11760 - 11763
[3] Chemical Communications, 2016, vol. 52, # 55, p. 8604 - 8607
[4] Journal of the American Chemical Society, 2005, vol. 127, # 42, p. 14675 - 14680
[5] Advanced Synthesis and Catalysis, 2018, vol. 360, # 6, p. 1094 - 1098
  • 3
  • [ 616-47-7 ]
  • [ 85692-37-1 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 28, p. 6076 - 6079
  • 4
  • [ 616-47-7 ]
  • [ 127-19-5 ]
  • [ 85692-37-1 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 10, p. 1211 - 1220
  • 5
  • [ 41507-36-2 ]
  • [ 85692-37-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 5, p. 1543 - 1547
  • 6
  • [ 51081-36-8 ]
  • [ 75-05-8 ]
  • [ 85692-37-1 ]
Reference: [1] Synthetic Communications, 1990, vol. 20, # 3, p. 321 - 331
  • 7
  • [ 13750-81-7 ]
  • [ 85692-37-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 5, p. 1543 - 1547
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 85692-37-1 ]

Ketones

Chemical Structure| 78109-26-9

[ 78109-26-9 ]

1-(Imidazo[1,2-a]pyrazin-3-yl)ethanone

Similarity: 0.62

Chemical Structure| 20970-50-7

[ 20970-50-7 ]

1-(1-Methyl-1H-imidazol-5-yl)ethanone

Similarity: 0.59

Chemical Structure| 939-70-8

[ 939-70-8 ]

1-(1H-Benzo[d]imidazol-2-yl)ethanone

Similarity: 0.58

Chemical Structure| 29096-64-8

[ 29096-64-8 ]

1-(Imidazo[1,2-a]pyridin-3-yl)ethanone

Similarity: 0.58

Chemical Structure| 426219-51-4

[ 426219-51-4 ]

6,7-Dihydroimidazo[1,5-a]pyridin-8(5H)-one

Similarity: 0.55

Related Parent Nucleus of
[ 85692-37-1 ]

Imidazoles

Chemical Structure| 13750-81-7

[ 13750-81-7 ]

1-Methyl-1H-imidazole-2-carbaldehyde

Similarity: 0.84

Chemical Structure| 111851-98-0

[ 111851-98-0 ]

1-Ethyl-1H-imidazole-2-carbaldehyde

Similarity: 0.82

Chemical Structure| 10111-08-7

[ 10111-08-7 ]

1H-Imidazole-2-carbaldehyde

Similarity: 0.76

Chemical Structure| 883539-33-1

[ 883539-33-1 ]

2-(2-Ethyl-1H-imidazol-1-yl)acetic acid

Similarity: 0.76

Chemical Structure| 1072-62-4

[ 1072-62-4 ]

2-Ethyl-1H-imidazole

Similarity: 0.70