Home Cart 0 Sign in  
X

[ CAS No. 112656-95-8 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 112656-95-8
Chemical Structure| 112656-95-8
Chemical Structure| 112656-95-8
Structure of 112656-95-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 112656-95-8 ]

Related Doc. of [ 112656-95-8 ]

Alternatived Products of [ 112656-95-8 ]

Product Details of [ 112656-95-8 ]

CAS No. :112656-95-8 MDL No. :MFCD02066502
Formula : C8H4N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GVZRFFXBGZSJTH-UHFFFAOYSA-N
M.W :192.13 g/mol Pubchem ID :3858308
Synonyms :

Calculated chemistry of [ 112656-95-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.98
TPSA : 91.99 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.38
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -0.66
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 4.52 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.7 mg/ml ; 0.00884 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.32 mg/ml ; 0.00689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 112656-95-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112656-95-8 ]

* 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 [ 112656-95-8 ]
  • Downstream synthetic route of [ 112656-95-8 ]

[ 112656-95-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 112656-95-8 ]
  • [ 6924-71-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8217 - 8231
  • 2
  • [ 112656-95-8 ]
  • [ 57113-91-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8217 - 8231
  • 3
  • [ 112656-95-8 ]
  • [ 107582-20-7 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8217 - 8231
Historical Records

Related Functional Groups of
[ 112656-95-8 ]

Amides

Chemical Structure| 611-09-6

[ 611-09-6 ]

5-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 25369-31-7

[ 25369-31-7 ]

7-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 20870-79-5

[ 20870-79-5 ]

5-Nitroindolin-2-one

Similarity: 0.81

Chemical Structure| 91-56-5

[ 91-56-5 ]

2,3-Indolinedione

Similarity: 0.79

Chemical Structure| 150560-58-0

[ 150560-58-0 ]

5-Isopropylindoline-2,3-dione

Similarity: 0.78

Ketones

Chemical Structure| 611-09-6

[ 611-09-6 ]

5-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 91-56-5

[ 91-56-5 ]

2,3-Indolinedione

Similarity: 0.79

Chemical Structure| 150560-58-0

[ 150560-58-0 ]

5-Isopropylindoline-2,3-dione

Similarity: 0.78

Chemical Structure| 39603-24-2

[ 39603-24-2 ]

5,7-Dimethylindoline-2,3-dione

Similarity: 0.77

Chemical Structure| 2058-74-4

[ 2058-74-4 ]

1-Methylindoline-2,3-dione

Similarity: 0.76

Nitroes

Chemical Structure| 611-09-6

[ 611-09-6 ]

5-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 25369-31-7

[ 25369-31-7 ]

7-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 20870-79-5

[ 20870-79-5 ]

5-Nitroindolin-2-one

Similarity: 0.81

Chemical Structure| 22246-16-8

[ 22246-16-8 ]

6-Nitro-3,4-dihydroquinolin-2(1H)-one

Similarity: 0.77

Chemical Structure| 6607-96-1

[ 6607-96-1 ]

N-(4-Acetyl-5-hydroxy-2-nitrophenyl)acetamide

Similarity: 0.73

Related Parent Nucleus of
[ 112656-95-8 ]

Indolines

Chemical Structure| 611-09-6

[ 611-09-6 ]

5-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 25369-31-7

[ 25369-31-7 ]

7-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 20870-79-5

[ 20870-79-5 ]

5-Nitroindolin-2-one

Similarity: 0.81

Chemical Structure| 91-56-5

[ 91-56-5 ]

2,3-Indolinedione

Similarity: 0.79

Chemical Structure| 150560-58-0

[ 150560-58-0 ]

5-Isopropylindoline-2,3-dione

Similarity: 0.78