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[ CAS No. 146651-75-4 ] {[proInfo.proName]}

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Chemical Structure| 146651-75-4
Chemical Structure| 146651-75-4
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Quality Control of [ 146651-75-4 ]

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Product Details of [ 146651-75-4 ]

CAS No. :146651-75-4 MDL No. :MFCD02169707
Formula : C11H16N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KCZFBLNQOSFGSH-UHFFFAOYSA-N
M.W : 208.26 Pubchem ID :676311
Synonyms :

Calculated chemistry of [ 146651-75-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.09
TPSA : 64.35 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.37 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -2.19
Solubility : 1.35 mg/ml ; 0.00647 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.21 mg/ml ; 0.00101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 146651-75-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 146651-75-4 ]

* 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 [ 146651-75-4 ]

[ 146651-75-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 34374-88-4 ]
  • [ 146651-75-4 ]
  • C42H48N6O9 [ No CAS ]
  • 2
  • [ 103860-60-2 ]
  • [ 146651-75-4 ]
  • C34H36N4O6 [ No CAS ]
  • 3
  • [ 110-62-3 ]
  • [ 2769-64-4 ]
  • [ 669713-59-1 ]
  • [ 146651-75-4 ]
  • C34H50N4O6 [ No CAS ]
  • 4
  • [ 123-72-8 ]
  • [ 141871-02-5 ]
  • [ 146651-75-4 ]
  • C33H48N4O6 [ No CAS ]
  • 5
  • [ 775545-30-7 ]
  • [ 146651-75-4 ]
  • [ 1064005-02-2 ]
YieldReaction ConditionsOperation in experiment
67% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In water; N,N-dimethyl-formamide; Reference Example 11 N-(2-t-Butoxycarbonylaminophenyl)-<strong>[775545-30-7]6-hydroxymethylpyridine-3-carboxylic acid</strong> amide (Reference Compound No.11-1) 2-Aminophenyl carbamic acid t-butyl ester (Reference Compound No.1-1, 0.60 g, 2.9 mmol), N,N-diisopropylethylamine (1.5 mL, 8.6 mmol), and HATU (1.1 g, 2.9 mmol) were added to a suspension of <strong>[775545-30-7]6-hydroxymethylpyridine-3-carboxylic acid</strong> (Reference Compound No. 10-1) in DMF (10 mL), and then the reaction mixture was stirred at room temperature for 2 hours. Water (200 mL) was added thereto, the whole was extracted with ethyl acetate (100 mL, 50 mL), and then the organic layer was washed with brine (100 mL) twice. After the organic layer was dried over anhydrous magnesium sulfate, the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give 0.66 g of the title reference compound as a brown oil. (Yield 67% in 2 steps)
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h; 2-Aminophenyl carbamic acid t-butyl ester (Reference Compound No.1-1, 0.60 g, 2.9 mmol), N,N-diisopropylethylamine (1.5 mL, 8.6 mmol), and HATU (1.1 g, 2.9 mmol) were added to a suspension of <strong>[775545-30-7]6-hydroxymethylpyridine-3-carboxylic acid</strong> (Reference Compound No.10-1) in DMF (10 mL), and then the reaction mixture was stirred at room temperature for 2 hours. Water (200 mL) was added thereto, the whole was extracted with ethyl acetate (100 mL, 50 mL), and then the organic layer was washed with brine (100 mL) twice. After the organic layer was dried over anhydrous magnesium sulfate, the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give 0.66 g of the title reference compound as a brown oil. (Yield 67% in 2 steps) [Show Image] 1H-NMR (400 MHz, DMSO-d6) delta 1.44 (s, 9H), 4.65 (d, J = 5.9 Hz, 2H), 5.59 (t, J = 5.9 Hz, 1H), 7.14 (td, J = 7.7, 1.5 Hz, 1H), 7.21 (td, J = 7.7, 1.5 Hz, 1H), 7.52 (dd, J = 7.7, 1.5 Hz, 1H), 7.59 (dd, J = 7.7, 1.5 Hz, 1H), 7.63 (d, J = 8.3 Hz, 1H), 8.31 (dd, J = 8.3, 2.1 Hz, 1H), 8.69 (s, 1H), 9.03 (d, J = 2.1 Hz, 1H), 9.94 (s, 1H)
  • 6
  • [ 1074-12-0 ]
  • [ 146651-75-4 ]
  • [ 182482-25-3 ]
  • [ 1334220-48-2 ]
YieldReaction ConditionsOperation in experiment
83% In dichloromethane; at 120℃; for 0.25h;Microwave irradiation; General procedure: One millimolar of each diamine, glyoxaldehyde and boronic acid were taken into a microwave vial already equipped with a magnetic bar. 1 mL of dichloromethane was added to the system followed by heating it at 120 C for 15 min. The crude Petasis product was then directly loaded to an ISCO purification system and using ethylacetate/hexane as eluent (0-100% gradient over 25 min) the products were purified. A weighed out amount of Petasis product (0.10-0. 30 mmol) was then subjected to 1-2 mL of 20% TFA in dichloromethane. The reaction was stirred for 18 h at room temperature, evaporated in vacuo and crude material purified via chromatography (ISCO) to afford the desired product (77% yield) as a white solid.
  • 7
  • [ 1074-12-0 ]
  • [ 146651-75-4 ]
  • [ 182482-25-3 ]
  • [ 1334220-58-4 ]
  • 8
  • [ 1074-12-0 ]
  • [ 1029649-48-6 ]
  • [ 7194-78-7 ]
  • [ 146651-75-4 ]
  • C39H39BrN4O8 [ No CAS ]
  • 9
  • [ 146651-75-4 ]
  • [ 15965-57-8 ]
  • tert-butyl 2-(4-methyl-1H-benzo[d]imidazol-2-ylamino)phenylcarbamate [ No CAS ]
  • 10
  • [ 146651-75-4 ]
  • [ 15965-57-8 ]
  • 1-(4-methyl-1H-benzo[d]imidazol-2-yl)-1H-benzo[d]imidazol-2(3H)-one [ No CAS ]
  • 11
  • [ 132794-07-1 ]
  • [ 146651-75-4 ]
  • tert-butyl 2-(4-chloro-2,5-difluorobenzamido)phenylcarbamate [ No CAS ]
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