Home Cart 0 Sign in  
X

[ CAS No. 118543-96-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 118543-96-7
Chemical Structure| 118543-96-7
Chemical Structure| 118543-96-7
Structure of 118543-96-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 118543-96-7 ]

Related Doc. of [ 118543-96-7 ]

Alternatived Products of [ 118543-96-7 ]
Product Citations

Product Details of [ 118543-96-7 ]

CAS No. :118543-96-7 MDL No. :MFCD18377786
Formula : C7H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HMUCEWYEXBWAGY-UHFFFAOYSA-N
M.W : 166.13 Pubchem ID :45082593
Synonyms :

Calculated chemistry of [ 118543-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.19
TPSA : 80.15 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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : -0.34
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : -0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.89
Solubility : 21.2 mg/ml ; 0.128 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 21.8 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 7.35 mg/ml ; 0.0443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 118543-96-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118543-96-7 ]

* 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.

  • Upstream synthesis route of [ 118543-96-7 ]
  • Downstream synthetic route of [ 118543-96-7 ]

[ 118543-96-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 98-97-5 ]
  • [ 75-07-0 ]
  • [ 118543-96-7 ]
Reference: [1] Synthesis, 1988, # 2, p. 119 - 121
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 118543-96-7 ]

Ketones

Chemical Structure| 72797-17-2

[ 72797-17-2 ]

2-Acetyl-3,5(6)-dimethylpyrazine, mixture of isomers

Similarity: 0.72

Chemical Structure| 916333-43-2

[ 916333-43-2 ]

5-Acetylpyrazine-2-carbonitrile

Similarity: 0.69

Chemical Structure| 1159813-33-8

[ 1159813-33-8 ]

1-(5-Hydroxypyrazin-2-yl)ethanone

Similarity: 0.55

Chemical Structure| 22047-25-2

[ 22047-25-2 ]

Acetylpyrazine

Similarity: 0.54

Chemical Structure| 132426-19-8

[ 132426-19-8 ]

2-Bromo-1-(pyrazin-2-yl)ethanone

Similarity: 0.54

Carboxylic Acids

Chemical Structure| 13515-06-5

[ 13515-06-5 ]

5,6-Dimethylpyrazine-2-carboxylic acid

Similarity: 0.86

Chemical Structure| 940-07-8

[ 940-07-8 ]

Pyrazine-2,6-dicarboxylic acid

Similarity: 0.84

Chemical Structure| 205692-63-3

[ 205692-63-3 ]

Pyrazine-2,5-dicarboxylic acid dihydrate

Similarity: 0.84

Chemical Structure| 122-05-4

[ 122-05-4 ]

Pyrazine-2,5-dicarboxylic acid

Similarity: 0.84

Chemical Structure| 2435-46-3

[ 2435-46-3 ]

3,6-Dimethylpyrazine-2-carboxylic acid

Similarity: 0.81

Related Parent Nucleus of
[ 118543-96-7 ]

Pyrazines

Chemical Structure| 13515-06-5

[ 13515-06-5 ]

5,6-Dimethylpyrazine-2-carboxylic acid

Similarity: 0.86

Chemical Structure| 710322-57-9

[ 710322-57-9 ]

Methyl 5-formylpyrazine-2-carboxylate

Similarity: 0.86

Chemical Structure| 940-07-8

[ 940-07-8 ]

Pyrazine-2,6-dicarboxylic acid

Similarity: 0.84

Chemical Structure| 205692-63-3

[ 205692-63-3 ]

Pyrazine-2,5-dicarboxylic acid dihydrate

Similarity: 0.84

Chemical Structure| 122-05-4

[ 122-05-4 ]

Pyrazine-2,5-dicarboxylic acid

Similarity: 0.84