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[ CAS No. 787-69-9 ] {[proInfo.proName]}

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Chemical Structure| 787-69-9
Chemical Structure| 787-69-9
Structure of 787-69-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 787-69-9 ]

CAS No. :787-69-9 MDL No. :MFCD00017248
Formula : C16H14O2 Boiling Point : No data available
Linear Structure Formula :CH3COC6H4C6H4COCH3 InChI Key :YSTSBXDVNKYPTR-UHFFFAOYSA-N
M.W : 238.28 Pubchem ID :301558
Synonyms :

Calculated chemistry of [ 787-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.27
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.289 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.914 mg/ml ; 0.00384 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.59
Solubility : 0.000608 mg/ml ; 0.00000255 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 787-69-9 ]

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 [ 787-69-9 ]

* 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 [ 787-69-9 ]

[ 787-69-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 787-69-9 ]
  • [ 792-74-5 ]
  • 2
  • [ 13329-40-3 ]
  • [ 1626-24-0 ]
  • [ 92-91-1 ]
  • [ 787-69-9 ]
  • 3
  • [ 1626-24-0 ]
  • [ 99-90-1 ]
  • [ 92-91-1 ]
  • [ 787-69-9 ]
  • 4
  • [ 787-69-9 ]
  • [ 6971-45-5 ]
  • C30H30N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With hydrogenchloride; In ethanol; water; at 80℃; for 0.5h;Inert atmosphere; To a solution of 4,4'-diacetylbiphenyl (50 mg, 0.21 mmol) in EtOH (3 mL), <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> (92 mg, 0.52 mmol)and a catalytic amount of concentrated HCl (0.04 mL) were added. The reaction mixture was stirred at 80 C for 30 min and the resulting solution was filtered.The residue obtained was washed with hot EtOH (25 mL) to afford compound 9c (58 mg, 58%) as a yellow solid: 1H NMR (400 MHz, (CD3)2SO, Fig. S5) delta 8.07 (s, 2H), 7.88 (d, J = 8.6 Hz, 4H),7.72 (d, J = 8.6 Hz, 4H), 7.44 (dd, J1 = 7.8 Hz, J2 = 1.6 Hz, 2H), 6.95 (dd, J1 = 8.0 Hz, J2 = 1.3 Hz,2H), 6.90 (td, J1 = 7.7 Hz, J2 = 1.3 Hz, 2H), 6.77 (dd, J1 = 7.7 Hz, J2 = 1.6 Hz, 2H), 3.84 (s, 6H),2.26 (s, 6H); 13C NMR (100 MHz, (CD3)2SO, Fig. S6) delta 146.0, 142.7, 139.1. 138.4, 134.9, 126.8,126.3, 121.6, 119.7, 112.7, 111.1, 56.1, 12.4.
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