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[ CAS No. 16619-14-0 ] {[proInfo.proName]}

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Chemical Structure| 16619-14-0
Chemical Structure| 16619-14-0
Structure of 16619-14-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16619-14-0 ]

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Product Details of [ 16619-14-0 ]

CAS No. :16619-14-0 MDL No. :MFCD00098918
Formula : C15H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :PUCZUBFZQVSURB-UHFFFAOYSA-N
M.W : 223.27 Pubchem ID :10889522
Synonyms :

Calculated chemistry of [ 16619-14-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.25
TPSA : 29.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0674 mg/ml ; 0.000302 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.143 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000772 mg/ml ; 0.00000346 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 16619-14-0 ]

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

Application In Synthesis of [ 16619-14-0 ]

* 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 [ 16619-14-0 ]

[ 16619-14-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 16619-14-0 ]
  • [ 110-46-3 ]
  • 1-nitroso-2-phenyl-2,3-dihydro-1<i>H</i>-quinolin-4-one [ No CAS ]
  • 2
  • [ 78396-00-6 ]
  • [ 141-52-6 ]
  • [ 16619-14-0 ]
  • 3
  • [ 16619-14-0 ]
  • [ 108-24-7 ]
  • [ 60355-89-7 ]
  • [ 60355-81-9 ]
  • 4
  • [ 16619-14-0 ]
  • [ 79-19-6 ]
  • [ 143237-75-6 ]
  • 5
  • [ 16619-14-0 ]
  • [ 93-95-8 ]
  • [ 113544-25-5 ]
  • [ 113544-25-5 ]
  • 6
  • [ 16619-14-0 ]
  • [ 14802-18-7 ]
YieldReaction ConditionsOperation in experiment
85% With iodine; In dimethyl sulfoxide; at 80℃; for 12h; General procedure: A mixture of 2 (1 mmol) and iodine (1.5 mmol) inDMSO was warmed at 80°C in an oil bath for 12 hours. On completion of the reaction, the reaction mixture was poured onto saturated solution of sodium thiosulfate. The precipitated solid was collected and the desired product was purified by column chromatography using silica gel (60x120 mesh) with increasing percentage of ethyl acetate in hexaneas eluting solvent. The physical data of compounds are provided below.
  • 7
  • [ 16619-14-0 ]
  • [ 107468-41-7 ]
  • 5-Phenyl-5,6-dihydro-4H-1,2,3,3a,6-pentaaza-benzo[e]azulene [ No CAS ]
  • 8
  • [ 78396-00-6 ]
  • [ 16619-14-0 ]
  • [ 107468-41-7 ]
  • 5-Phenyl-5,6-dihydro-4H-1,2,3,3a,6-pentaaza-benzo[e]azulene [ No CAS ]
  • 9
  • [ 78396-00-6 ]
  • [ 16619-14-0 ]
YieldReaction ConditionsOperation in experiment
98% With zirconyl(IV) nitrate hydrate; In ethanol; water; at 50℃; for 3h;Green chemistry;Catalytic behavior; General procedure: A mixture of the appropriate 2-aminochalcone (1 mmol), EtOH(2 mL), H2O (2 mL), and ZrO(NO3)2·nH2O (46 mg, 20 molpercent) washeated with stirring at 50 °C while the progress of the reactionwas monitored by TLC. The reaction was then quenched withH2O (5 mL), and the mixture was extracted with Et2O (3 × 10mL). The combined organic extracts were washed with brine (5mL) then dried (Na2SO4), filtered, and concentrated underreduced pressure. The crude product was purified by columnchromatography [silica gel, hexane?EtOAc (10:1)]. 2-Phenyl-2,3-dihydroquinolin-4(1H)-one (Table 2, Entry1)5b,6b,11Off-white solid; yield: 218 mg (98percent); mp 153?155 °C. IR (KBr):3060, 3028, 1638, 1572, 1494, 1358, 1324, 1295, 1157, 1095,974, 861 cm?1. 1H NMR (600 MHz, CDCl3): delta = 7.83 (dd, J = 8.5,1.2 Hz, 1 H), 7.42 (d, J = 7.4 Hz, 2 H), 7.40?7.36 (m, 2 H), 7.35?7.33 (m, 2 H), 6.76 (t, J = 7.4 Hz, 1 H), 6.68 (d, J = 8.5 Hz, 1 H),4.70 (dd, J = 13.5, 3.6 Hz, 1 H), 4.65 (s, 1 H, NH), 2.82 (dd, J =16.3, 14.4 Hz, 1 H), 2.70 (dd, J = 15.6, 3.6 Hz, 1 H). 13C NMR (150MHz, CDCl3): delta = 192.9, 152.4, 136.1, 128.6, 128.3, 127.4, 126.5,119.2, 117.2, 116.7, 59.1, 45.7. MS (EI): m/z = 223.10 [M+].
  • 10
  • [ 131423-38-6 ]
  • [ 16619-14-0 ]
YieldReaction ConditionsOperation in experiment
56% With hydrogenchloride; In water; for 12h;Reflux; General procedure: A mixture of 1 (1 mmol) and 5percent HCl (10 ml) was refluxed for 12 hours. The reaction mixture was kept at room temperature and then basified with NH4OH. The precipitated solid was filtered sand recrystallized from ethanol. The physical data for the characterstic compound is shown below
4.75 g With hydrogenchloride; In ethanol; water; for 8h;Reflux; 7.9 g (0.03 mol) of (E)-N-[2-(3-phenylacryloyl)phenyl]acetamide (C1) was dissolved in 80 ml of ethanol. Add 40 ml of 5percent hydrochloric acid and reflux for 8 h. The reaction solution was poured into 200 ml of ice water, and the pH was adjusted to 9 with aqueous ammonia to precipitate a large amount of white solid. Filtering, ethanol recrystallization, 2-phenyl-2,3-dihydro-4(1H)-quinolinone (D1) is obtained as a white solid. The yield is 4.75g, the yield is 71.1percent
  • 11
  • [ 53744-32-4 ]
  • [ 16619-14-0 ]
  • [ 14802-18-7 ]
  • 12
  • [ 16619-14-0 ]
  • [ 107468-41-7 ]
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