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[ CAS No. 626-39-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 626-39-1
Chemical Structure| 626-39-1
Structure of 626-39-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-39-1 ]

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Product Details of [ 626-39-1 ]

CAS No. :626-39-1 MDL No. :MFCD00000080
Formula : C6H3Br3 Boiling Point : -
Linear Structure Formula :- InChI Key :YWDUZLFWHVQCHY-UHFFFAOYSA-N
M.W : 314.80 Pubchem ID :12279
Synonyms :

Calculated chemistry of [ 626-39-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.54
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.13
Solubility : 0.00235 mg/ml ; 0.00000747 mol/l
Class : Moderately soluble
Log S (Ali) : -4.23
Solubility : 0.0185 mg/ml ; 0.0000587 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.93
Solubility : 0.00366 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 626-39-1 ]

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 [ 626-39-1 ]

* 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 [ 626-39-1 ]

[ 626-39-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 626-39-1 ]
  • [ 124-41-4 ]
  • [ 626-41-5 ]
  • [ 74137-36-3 ]
  • 2
  • [ 626-39-1 ]
  • [ 626-41-5 ]
  • [ 74137-36-3 ]
  • 3
  • [ 626-39-1 ]
  • [ 124-41-4 ]
  • [ 74137-36-3 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 90℃; for 0.25h; Sodium methoxide (25 g; WAKO) was added to a DMF (250 mL) solution of 1,3,5-tribromobenzene (75 g; TCI) and the resulting mixture was stirred at 90° C. for 15 minutes. The reaction mixture was concentrated, aqueous ammonium chloride (400 mL) and ethyl acetate (400 mL) were added to extract the reaction mixture, the organic layer was washed with saturated brine (200 mL.x.2), and the organic layer was dried. The solvent was evaporated under reduced pressure and the residue was purified by column chromatography (n-hexane) to give the title compound (39.2 g).1H-NMR (CDCl3); 8 (ppm) 3.97 (3H, s), 6.98 (2H, m), 7.25 (1H, m)
  • 5
  • [ 615-54-3 ]
  • [ 7664-41-7 ]
  • sodium amide [ No CAS ]
  • [ 626-39-1 ]
  • [ 615-55-4 ]
  • 6
  • [ 626-39-1 ]
  • [ 626-00-6 ]
  • [ 626-44-8 ]
  • [ 149428-64-8 ]
  • 7
  • [ 626-39-1 ]
  • [ 124-41-4 ]
  • [ 621-23-8 ]
  • [ 20469-65-2 ]
  • [ 74137-36-3 ]
  • 9
  • [ 626-39-1 ]
  • [ 608-21-9 ]
  • [ 51339-31-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; benzaldehyde; Step 1: (3,5-dibromo-phenyl)-phenyl-methanol E3-A To a solution of 1,3,5-tribromobenzene (10 g, 0.0318 mole) in ether (500 g), under argon was added nBuLi in hexanes (13.4 mL, 0.0318 mole) dropwise at -78 C. During the intial cooling of the tribrombenzene in ether some solids crashed out of solution. After addition of nBuLi was complete the reaction was allowed to stir for 0.5 hours at which time neat benzaldehyde (3.55 mL, 0.035 mole) was added dropwise to the vigorously stirred reaction mixture. Once addition was complete the reaction was allowed to reach 0 C. and 100 mL of HCl was added to the mixture. This was extracted with ether two times, dried with brine and over sodium sulfate and concentrated to give an oil. The crude product was purified by chromatography with 5% EtOAc/Hexanes to afford E3-A as a colorless oil that solidified on the bench. Rf=0.44 (5%EtOAc/Hexanes) 1H NMR (400MHz, CDCl3) δ7.56-7.55 (m, 1H), 7.48-7.47 (m, 2H), 7.39-7.29 (m, 5H), 5.75 (d, 1H, j=3.48 Hz), 2.28-2.27 (d, 1H, j=3.48 Hz).
  • 10
  • [ 109-00-2 ]
  • [ 626-39-1 ]
  • [ 146060-06-2 ]
  • [ 608-21-9 ]
  • [ 145691-56-1 ]
YieldReaction ConditionsOperation in experiment
In 2,3,5-trimethyl-pyridine; hexane; mineral oil; PREPARATION 6 3-(3,5-Dibromophenoxy)pyridine Sodium hydride (3.24 g of a 60% dispersion in mineral oil) was added portionwise to a stirred mixture of 3-hydroxypyridine (15.4 g), 1,3,5-tribromobenzene (76.4 g), cuprous oxide (11.6 g) and collidine (400 ml). When evolution of hydrogen had ceased, the mixture was heated at 200 for 8 hours and then cooled. The cool mixture was diluted with ethyl acetate and water, basified with aqueous ammonia (SG 0.880) and then filtered. The filtered residue was washed with ethyl acetate, then the washings and organic phase of the filtrate combined, washed with saturated brine and dried (MgSO4). The ethyl acetate was evaporated under vacuum, the collidine removed by distillation under vacuum and the residue chromatographed on silica gel using ether:hexane (1:4) as eluent. The earlier fractions gave, after evaporation under vacuum, recovered tribromobenzene (42.5 g). The later fractions were evaporated under vacuum to afford the title compound as an oil (18.55 g); δ (CDCl3): 7.07(2H,s), 7.22-7.26(2H,m), 7.42 (1H,s), 8.42(1H,s), 8.47(1H,d). Found: C,40.49; H,2.17; N,4.19. C11 H7 Br2 NO requires C,40.16; H,2.14; N,4.26%.
  • 11
  • [ 626-39-1 ]
  • [ 74137-36-3 ]
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