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[ CAS No. 2051-53-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2051-53-8
Chemical Structure| 2051-53-8
Structure of 2051-53-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2051-53-8 ]

CAS No. :2051-53-8 MDL No. :MFCD00044503
Formula : C10H15N Boiling Point : -
Linear Structure Formula :- InChI Key :YKWALWNGEXPARQ-UHFFFAOYSA-N
M.W : 149.23 Pubchem ID :137414
Synonyms :

Calculated chemistry of [ 2051-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.39
TPSA : 26.02 ?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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.275 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.245 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0881 mg/ml ; 0.00059 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2051-53-8 ]

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

Application In Synthesis of [ 2051-53-8 ]

* 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.

  • Downstream synthetic route of [ 2051-53-8 ]

[ 2051-53-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13570-08-6 ]
  • [ 2051-53-8 ]
  • [ 1602748-90-2 ]
YieldReaction ConditionsOperation in experiment
81% With triethylamine; HATU; In acetonitrile; at 20℃; for 16h; Example 79 2-(1H-benzo[d]imidazole-2-yl)-N-(5-isopropyl-2-methylphenyl)acetamide 2-(1H-benzo[d]imidazole-2-yl)acetic acid (100 mg, 0.57 mmol), O-(7-azabenzotriazol-1-yl)-M,M,N',N'-tetramethyluronium hexafluorophosphate (HATU, 433 mg, 1.14 mmol) are dissolved into acetonitrile (7 mL). Triethylamine (TEA, 160 muL, 1.14 mmol) is added thereto and 5-isopropyl-2-methylaniline (127 mg, 0.85 mmol) is further added dropwise thereto. After the reaction mixture is allowed to react for 16 hours at room temperature, TLC is performed to determine the completion of the reaction. The reaction mixture is concentrated under reduced pressure and extracted with water and ethyl acetate. The organic layer is dried with dry sodium sulfate. Column chromatography (EA:n-Hex=1:2) is carried out to obtain 170 mg of the target compound (yield: 81%). 1H NMR (400 MHz, DMSO-d6) delta ppm 12.37 (s, 1H) 9.91 (s, 1H) 7.56 (d, J=7.28 Hz, 1H) 7.47 (d, J=7.16 Hz, 1H) 7.43 (s, 1H) 7.14 (m, 3H) 6.95 (d, J=7.64 Hz, 1H) 4.02 (s, 2H) 2.82 (q, J=7.01 Hz, 1H) 2.20 (s, 2H) 1.17 (s, 3H) 1.15 (s, 3H)
81% With triethylamine; HATU; In acetonitrile; at 20℃;Inert atmosphere; A mixture of <strong>[13570-08-6]2-(1H-benzo[d]imidazol-2-yl)acetic acid</strong> 46 (100 mg, 0.57 mmol), 5-isopropyl-2-methylaniline 47, HATU (433 mg, 1.14 mmol), and Et3N (160 muL, 1.14 mmol) in MeCN (7 mL) was stirred at room temperature for 4 h. And then, isopropyl-2-methylaniline (127 mg, 0.85 mmol) was added. After stirring at room temperature for 12 h, the mixture was extracted with EtOAc (3 ~ 30 mL) and washed with H2O (~ 30 mL). The organic layer was dried over anhydrous MgSO4, and concentrated in vacuo to yield the title product 48 (170 mg, 81%); 1H NMR (400 MHz, DMSO-d6) delta ppm 12.37 (br s, 1H) 9.91 (s, 1H) 7.56 (d, J = 7.2 Hz, 1H) 7.47 (d, J = 7.2 Hz, 1H) 7.43 (s, 1H) 7.14 (m, 3H) 6.95 (d, J = 7.6 Hz, 1H) 4.02 (s, 2H) 2.82 (m, 1H) 2.20 (s, 3H) 1.17 (s, 3H) 1.15 (s, 3H); LC/MS (ESI+, MeCN/H2O): m/z: calcd for C19H22N3O: 308.17 [M + H]+; found: 308.2.
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