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[ CAS No. 38846-64-9 ] {[proInfo.proName]}

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Chemical Structure| 38846-64-9
Chemical Structure| 38846-64-9
Structure of 38846-64-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 38846-64-9 ]

CAS No. :38846-64-9 MDL No. :MFCD04039985
Formula : C9H6O Boiling Point : -
Linear Structure Formula :- InChI Key :ZEDSAJWVTKUHHK-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :640368
Synonyms :

Calculated chemistry of [ 38846-64-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.76
TPSA : 17.07 ?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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.551 mg/ml ; 0.00424 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 0.964 mg/ml ; 0.00741 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.529 mg/ml ; 0.00406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 38846-64-9 ]

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 [ 38846-64-9 ]

* 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 [ 38846-64-9 ]

[ 38846-64-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 42726-73-8 ]
  • [ 38846-64-9 ]
  • [ 1236168-63-0 ]
  • 2
  • [ 591-50-4 ]
  • [ 38846-64-9 ]
  • [ 59046-72-9 ]
YieldReaction ConditionsOperation in experiment
70% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 80℃; for 1h;Inert atmosphere; General procedure: A mixture of 2-ethynylbenzaldehyde (12a) (1.00 g, 7.68 mmol), 1-bromo-2-iodo-benzene (13a) (1.18 mL, 9.22 mmol), CuI (146 mg, 0.77 mmol), PdCl2(PPh3)2 (107 mg, 0.15 mmol), and Et3N (15 mL) in THF (15 mL) was stirred at 80 C for 2 h under argon, and filtrated through a pad of Celite. The filtrate was concentrated under reduced pressure and the residue was purified by column chromatography over silica gel with hexane-EtOAc (15:1).
  • 3
  • [ 38846-64-9 ]
  • [ 68176-57-8 ]
  • 9-(tert-butyl)benzo[4,5]imidazo[2,1-a]isoquinoline [ No CAS ]
  • 10-(tert-butyl)benzo[4,5]imidazo[2,1-a]isoquinoline [ No CAS ]
  • 4
  • [ 38846-64-9 ]
  • [ 98-80-6 ]
  • [ 59046-72-9 ]
YieldReaction ConditionsOperation in experiment
70% With anthracen-9-ylmethylene-(4-methoxyphenyl)amine; palladium diacetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; at 100℃; for 2.5h; General procedure: A mixture of arylboronic acid (1.0mmol), phenylacety-lene (1.2mmol), Pd(OAc) 2 (1.0mol%), L (1.0mol%) and 1,8-diazabicycloundec-7-ene (DBU) (2.0mmol) in DMF (5mL) was stirred at 100C in air for 4h. The reaction mixture was then diluted with EtOAc (20mL) and washed with water (3 × 10mL). The organic layer was dried over anhydrous Na 2 SO 4 , filtered and the solvent was removed. The residue was subjected to column chromatography on silica gel using ethyl acetate and n-hexane mixture to afford the desired product. The products were characterized by 1 H and 13 C NMR analysis.
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