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[ CAS No. 1564-64-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1564-64-3
Chemical Structure| 1564-64-3
Structure of 1564-64-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1564-64-3 ]

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Product Details of [ 1564-64-3 ]

CAS No. :1564-64-3 MDL No. :MFCD00001243
Formula : C14H9Br Boiling Point : -
Linear Structure Formula :CH(C2(CH)4)2CBr InChI Key :ZIRVQSRSPDUEOJ-UHFFFAOYSA-N
M.W : 257.13 Pubchem ID :74062
Synonyms :

Calculated chemistry of [ 1564-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.15
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 5.23
Log Po/w (WLOGP) : 4.76
Log Po/w (MLOGP) : 4.9
Log Po/w (SILICOS-IT) : 4.72
Consensus Log Po/w : 4.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.42
Solubility : 0.000978 mg/ml ; 0.0000038 mol/l
Class : Moderately soluble
Log S (Ali) : -4.98
Solubility : 0.0027 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.6
Solubility : 0.000064 mg/ml ; 0.000000249 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1564-64-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P264-P202-P261-P271-P280-P302+P352-P308+P313-P304+P340-P305+P351+P338-P332+P313-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1564-64-3 ]

* 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 [ 1564-64-3 ]

[ 1564-64-3 ] Synthesis Path-Downstream   1~12

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  • [ 603-34-9 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 2961-76-4 ]
  • 9-(4'-(N,N-diphenylamino)phenyl)anthracene [ No CAS ]
  • (4-(10-bromoanthracene-9-yl)phenyl)diphenylamine [ No CAS ]
  • 4-(9-bromo-9,10-dihydro-10-anthryl)-N,N-diphenylaniline [ No CAS ]
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YieldReaction ConditionsOperation in experiment
86% With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; XPhos; In toluene; at 100 - 110℃; for 2h;Inert atmosphere; (1) To mechanical agitation, thermometer, After replacing the three-port reaction flask in the condenser with nitrogen, Add intermediate 24a (100mmol) in sequence, Raw material 24b (95mmol), 300ml toluene, heated to reflux for 0.5h, Cool down to 70 - 80 C, Slowly add sodium tert-butoxide (150mmol), Pd2 (dba) 3 (0.25mmol), xphos (0.5mmol), After the system is stable, it is heated to 100 - 110 C for 2 hours. Reduce the temperature to 25 - 30 C, add 200ml of water, stir and separate with 100ml of toluene, and extract the aqueous phase once with 200ml of toluene. Separate the liquid, combine the organic phase, add 7g of anhydrous sodium sulfate to the organic phase, stir and dry, filter The organic phase is concentrated (-0.08-0.09MPa, 55-60 C ) so that Recrystallize with 60ml toluene, filter, 82 mmol of intermediate 24c was obtained with a yield of 86%.
70% With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In toluene; at 100℃; for 72h;Inert atmosphere; Sealed tube; An oven-dried pressure tube was cooled under nitrogen and charged with 9-bromanthracene (0.5 g, 1.9 mmol), distilled aniline (0.26 mL, 2.9 mmol), NaOtBu (0.44 g, 3.8 mmol), Pd(OAc)2 (22 mg, 5 mol%) and P(tBu)3 (23 uL, 0.1 mmol). To this was added dry toluene (10 mL). The pressure tube was sealed under nitrogen and stirred at 100 C for 72 h. After 72 h, the pressure tube was cooled to rt and toluene was removed in vacuo. Subsequently, the reaction was quenched with water and the organic contents were extracted with chloroform. The combined extract was dried over anhyd Na2SO4 and filtered. The solvent was removed in vacuo and the crude product was subjected to silica gel column chromatography using CHCl3/pet.ether (5:95) as an eluent to yield pure 9-(N-phenylamino)anthracene as yellow crystalline solid (0.36 g, 70% yield); mp 145 C; IR (neat film) cm1 3392, 1601, 1499, 1421, 1355, 1307; 1H NMR (CDCl3, 500 MHz) d 5.99 (s,1H), 6.59 (d, J = 8.0 Hz, 2H), 6.78 (t, J = 6.8 Hz, 1H), 7.14(t, J = 7.4 Hz, 2H), 7.44-7.48 (m, 4H), 8.05 (d, J = 8.6 Hz,2H), 8.19 (d, J = 8.6 Hz, 2H), 8.41 (s, 1H); 13C NMR (CDCl3, 125 MHz) d 113.8, 118.4, 123.8, 125.3, 125.4, 125.8,128.7, 129.0, 129.2, 132.2, 132.4, 147.9; EI-MS+ m/z Calcdfor C20H15N 269.1204 [M+], found 269.1206.
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  • [ 72287-26-4 ]
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  • [ 193698-66-7 ]
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  • [ 120-12-7 ]
  • [ 1055-23-8 ]
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