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[ CAS No. 16728-01-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16728-01-1
Chemical Structure| 16728-01-1
Structure of 16728-01-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16728-01-1 ]

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Product Details of [ 16728-01-1 ]

CAS No. :16728-01-1 MDL No. :MFCD00019223
Formula : C11H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WCPFQQHADRJANG-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :85575
Synonyms :

Calculated chemistry of [ 16728-01-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.86
TPSA : 46.53 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.15 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.98 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.366 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 16728-01-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16728-01-1 ]

* 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 [ 16728-01-1 ]

[ 16728-01-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16728-01-1 ]
  • [ 13130-79-5 ]
  • [ 1152274-52-6 ]
YieldReaction ConditionsOperation in experiment
75% To 1-(4-methoxyphenyl)cyclopropanecarboxylic acid (4.07 g, 21.17 mmol), thionyl chloride (4.64 mL, 63.52 mmol) and DMF (64 muL) were stirred at 50 C. for 3 hours, after which additional thionyl chloride (4 mL) and DMF (60 muL) were added and the mixture was stirred at 50 C. for 1 additional hour. The excess thionyl chloride was evaporated under reduced pressure. The resulting acid chloride was dissolved in anhydrous DCM (20 mL) and was slowly added to a cooled suspension of (0 C.) of <strong>[13130-79-5]1-bromoisoquinolin-3-amine</strong> in DCM (50 mL) and Et3N (14.05 mL, 100.8 mmol). The reaction mixture was stirred at room temperature for 18 hours. The resulting mixture was diluted with DCM and washed with water (1×30 mL), 1 N NaOH (2×30 mL), 1 N HCl (1×30 mL), saturated aqueous NaHCO3 (1×30 mL) and brine (1×30 mL). The organic layer was dried over anhydrous Na2SO4 and evaporated under reduced pressure. The crude product was purified by column chromatography on silica gel (0-50% ethyl acetate in hexane) to yield N-(1-bromoisoquinolin-3-yl)-1-(4-methoxyphenyl)cyclopropanecarboxamide (6.0 g, 75%) as a yellow solid. ESI-MS m/z calc. 396.05, found 397.3 (M+1)+. Retention time 2.24 minutes. 1H NMR (400.0 MHz, CDCl3) d 8.55 (s, 1H), 8.15 (d, J=8.5 Hz, 1H), 7.89 (s, 1H), 7.78 (d, J=8.2 Hz, 1H), 7.69-7.65 (m, 1H), 7.56-7.52 (m, 1H), 7.46-7.42 (m, 2H), 7.01-6.98 (m, 2H), 3.90 (s, 3H), 1.75 (dd, J=3.7, 6.8 Hz, 2H) and 1.21 (dd, J=3.7, 6.9 Hz, 2H) ppm.
  • 2
  • [ 16728-01-1 ]
  • [ 13130-79-5 ]
  • 1-(4-methoxyphenyl)-N-(1-morpholinoisoquinolin-3-yl)cyclopropanecarboxamide trifluoroacetate [ No CAS ]
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