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[ CAS No. 939-83-3 ] {[proInfo.proName]}

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Chemical Structure| 939-83-3
Chemical Structure| 939-83-3
Structure of 939-83-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 939-83-3 ]

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Product Details of [ 939-83-3 ]

CAS No. :939-83-3 MDL No. :MFCD00017040
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOSDYLFXPMFRGF-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :350143
Synonyms :

Calculated chemistry of [ 939-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
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 : 44.94
TPSA : 69.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.427 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0694 mg/ml ; 0.000428 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.931 mg/ml ; 0.00574 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 939-83-3 ]

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

Application In Synthesis of [ 939-83-3 ]

* 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.

  • Downstream synthetic route of [ 939-83-3 ]

[ 939-83-3 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 110-89-4 ]
  • [ 939-83-3 ]
  • [ 100-52-7 ]
  • [ 61599-49-3 ]
  • 2
  • [ 120-57-0 ]
  • [ 939-83-3 ]
  • 2-(<i>trans</i>(?)-2-benzo[1,3]dioxol-5-yl-vinyl)-5-nitro-benzoic acid amide [ No CAS ]
  • 3
  • [ 120-57-0 ]
  • [ 939-83-3 ]
  • 2-(<i>trans</i>(?)2-benzo[1,3]dioxol-5-yl-vinyl)-5-nitro-benzonitrile [ No CAS ]
  • 5
  • [ 939-83-3 ]
  • [ 528-46-1 ]
  • 2'-cyano-4'-nitro-stilbene-2-carboxylic acid [ No CAS ]
  • 9
  • [ 939-83-3 ]
  • 6,6'-dimethyl-3,3'-hydrazo-di-benzonitrile [ No CAS ]
  • [ 50670-64-9 ]
  • 10
  • [ 939-83-3 ]
  • [ 50670-64-9 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen;palladium 10% on activated carbon; In ethanol; ethyl acetate; Step 2: 5-Amino-2-methylbenzonitrile: A mixture of <strong>[939-83-3]2-methyl-5-nitrobenzonitrile</strong> (25.0 g, 154 mmol), 10% palladium on charcoal (2.5 g) ethyl acetate (150 mL) and ethanol (150 mL) is stirred under an atmosphere of hydrogen. The catalyst is removed by filtration through a pad of celite and the filtrate is concentrated to give 5-amino-2-methylbenzonitrile (also see, Scholz, D. et al. J. Med Chem., 41,1050-1059 (1998)) (19.6 g, 96%) as a tan solid. MS: m/e = 133 (M + H).
59.6% palladium; In ethanol; ethyl acetate; EXAMPLE XV 3-Amino-6-methylbenzonitrile STR25 A suspension of 8.11 g (50 mmol) of 6-methyl-3-nitrobenzonitrile and 0.81 g of 10% of palladium-on-charcoal in 50 ml of ethanol and 50 ml of ethyl acetate is hydrogenated under 2.9 bar for 1 hour. The catalyst is filtered off, the filtrate is concentrated and the residue is crystallized from ether/petroleum ether. Yield: 59.6% of theory Melting point: 88 C.
With iron; ammonium chloride; In 1,4-dioxane; ethanol; water; at 25 - 80℃; for 16.0h; Step 1. Preparation of 5-amino-2-methyl-benzonitrile (B18-1): A stirred suspension of <strong>[939-83-3]2-methyl-5-nitro benzonitrile</strong> (20 g, 123.45 mmol) in a mixture of dioxane (640 mL), ethanol (480 mL) and water (160 mL) at 25 C. was treated with NH4Cl (26.4 g, 493.8 mmol) followed by treatment with iron powder (34.4 g, 617.2 mmol). The mixture was then heated at 80 C. for 16 hours. The mixture was filtered through a Celite bed and concentrated. The resultant residue was diluted with EtOAc (600 mL), washed with water (150 mL) and brine (100 mL), and dried over anhydrous sodium sulfate. The organic solution was then concentrated to provide B18-1 as an orange solid. Yield: 18.2 g. 1H NMR (CDCl3): delta 7.08 (d, 1H), 6.84-6.9 (m, 1H), 6.75-6.82 (m, 1H), 3.65-3.82 (m, 2H) and 2.4 (s, 3H). Mass: (M+1) 133 calculated for C8H8N2. The product was used below to prepare B18-2 without further purification.
  • 11
  • [ 939-83-3 ]
  • 4,4'-dinitro-stilbene-2,2'-dicarbonitrile [ No CAS ]
  • 12
  • [ 939-83-3 ]
  • [ 712-97-0 ]
  • 5-nitro-2-[<i>trans</i>(?)-2-(6-nitro-benzo[1,3]dioxol-5-yl)-vinyl]-benzoic acid amide [ No CAS ]
  • 13
  • [ 939-83-3 ]
  • [ 99-61-6 ]
  • 4,3'-dinitro-<i>trans</i>-stilbene-carboxylic acid-(2)-amide [ No CAS ]
  • 14
  • [ 939-83-3 ]
  • [ 555-16-8 ]
  • 4,4'-dinitro-<i>trans</i>-stilbene-carboxylic acid-(2)-amide [ No CAS ]
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