天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 26830-96-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26830-96-6
Chemical Structure| 26830-96-6
Structure of 26830-96-6 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 26830-96-6 ]

Related Doc. of [ 26830-96-6 ]

Alternatived Products of [ 26830-96-6 ]
Product Citations

Product Details of [ 26830-96-6 ]

CAS No. :26830-96-6 MDL No. :MFCD00173706
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LGNVAEIITHYWCG-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :2801276
Synonyms :

Calculated chemistry of [ 26830-96-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.53
TPSA : 49.81 ?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 : Yes
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.05 mg/ml ; 0.00797 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.766 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.442 mg/ml ; 0.00334 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 26830-96-6 ]

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 [ 26830-96-6 ]

* 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 [ 26830-96-6 ]

[ 26830-96-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 26830-95-5 ]
  • [ 39549-79-6 ]
  • [ 26830-96-6 ]
  • 2
  • [ 26830-96-6 ]
  • [ 63089-50-9 ]
  • 3
  • [ 26830-96-6 ]
  • [ 39549-79-6 ]
YieldReaction ConditionsOperation in experiment
53% With sulfuric acid; In water; at 120℃; for 0.333333h; Concentrated sulfuric acid (3 mL) was carefully added to a suspension of 2- amino-4-methylbenzonitrile (800 mg, 6.1 mmol) in H2O (1 mL). The solution was then placed into an oil bath, pre-heated to 120 0C, the reaction stirred for 20 min and then immediately cooled in an ice bath. The solution was made basic via the addition of 5 percent NaOH and the resulting solid collected via vacuum filtration. 484.4 mg (53 percent) of the title compound as a light brown solid were obtained. 1H NMR (DMSO-dbeta) delta 7.63 (br s, 1 H), 7.42 (d, 1 H), 6.95 (br s, 1 H), 6.55 (br s, 2 H), 6.45 - 6.48 (m, 1 H), 6.29 (ddd, 1 H), 2.16 (s, 3 H). MS (ES) 134 (M - 16).
43% With potassium hydroxide; In ethanol; for 8h;Reflux; 2-amino-4-methylbenzonitrile (10 g, 75.7 mmol) was dissolved in ethanol, added with potassium hydroxide (21.2 g, 378 mmol), followed by refluxing for 8 hours. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and dissolved in ethyl acetate. The organic layer formed was washed with a saturated aqueous solution of sodium bicarbonate and brine. The obtained organic layer is dried over anhydrous sodium sulfate, concentrated under reduced pressure, and recrystallized from ethanol to obtain the title compound (4.9 g, 43percent). 1H-NMR Spectrum (300 MHz, DMSO- 6): delta 7.40 (d, 1H), 6.52 (s, 2H), 6.45 (s, 1H), 6.28 (d, lH), 2.14 (s, 3H)
43% With potassium hydroxide; In ethanol; for 8h;Reflux; 2-amino-4-methylbenzonitrile (10 g, 75.7 mmol) was dissolved in ethanol, added with potassium hydroxide (21.2 g, 378 mmol), followed by refluxing for 8 hours. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and dissolved in ethyl acetate. The organic layer formed was washed with a saturated aqueous solution of sodium bicarbonate and brine. The obtained organic layer is dried over anhydrous sodium sulfate, concentrated under reduced pressure, and recrystallized from ethanol to obtain the title compound (4.9 g, 43percent). 1H-NMR Spectrum (300 MHz, DMSO-d6): delta 7.40 (d, 1H), 6.52 (s, 2H), 6.45 (s, 1H), 6.28 (d, 1H), 2.14 (s, 3H)
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 26830-96-6 ]

Aryls

Chemical Structure| 5925-93-9

[ 5925-93-9 ]

2-Amino-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 14346-13-5

[ 14346-13-5 ]

2,5-Diaminobenzonitrile

Similarity: 0.97

Chemical Structure| 56043-01-7

[ 56043-01-7 ]

2-Amino-6-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 73629-43-3

[ 73629-43-3 ]

2,3-Diaminobenzonitrile

Similarity: 0.95

Chemical Structure| 69797-49-5

[ 69797-49-5 ]

2-Amino-3-methylbenzonitrile

Similarity: 0.95

Amines

Chemical Structure| 5925-93-9

[ 5925-93-9 ]

2-Amino-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 14346-13-5

[ 14346-13-5 ]

2,5-Diaminobenzonitrile

Similarity: 0.97

Chemical Structure| 56043-01-7

[ 56043-01-7 ]

2-Amino-6-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 73629-43-3

[ 73629-43-3 ]

2,3-Diaminobenzonitrile

Similarity: 0.95

Chemical Structure| 69797-49-5

[ 69797-49-5 ]

2-Amino-3-methylbenzonitrile

Similarity: 0.95

Nitriles

Chemical Structure| 5925-93-9

[ 5925-93-9 ]

2-Amino-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 14346-13-5

[ 14346-13-5 ]

2,5-Diaminobenzonitrile

Similarity: 0.97

Chemical Structure| 56043-01-7

[ 56043-01-7 ]

2-Amino-6-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 73629-43-3

[ 73629-43-3 ]

2,3-Diaminobenzonitrile

Similarity: 0.95

Chemical Structure| 69797-49-5

[ 69797-49-5 ]

2-Amino-3-methylbenzonitrile

Similarity: 0.95

; ;