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[ CAS No. 156492-30-7 ] {[proInfo.proName]}

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Chemical Structure| 156492-30-7
Chemical Structure| 156492-30-7
Structure of 156492-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 156492-30-7 ]

CAS No. :156492-30-7 MDL No. :MFCD25562940
Formula : C12H6Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKZAIDYHEKUXBU-UHFFFAOYSA-N
M.W : 338.00 Pubchem ID :11393583
Synonyms :

Calculated chemistry of [ 156492-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.44
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.0
Solubility : 0.00336 mg/ml ; 0.00000995 mol/l
Class : Moderately soluble
Log S (Ali) : -4.08
Solubility : 0.0283 mg/ml ; 0.0000837 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.68
Solubility : 0.0000713 mg/ml ; 0.000000211 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 156492-30-7 ]

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 [ 156492-30-7 ]

* 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.

  • Upstream synthesis route of [ 156492-30-7 ]

[ 156492-30-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 87330-27-6 ]
  • [ 156492-30-7 ]
YieldReaction ConditionsOperation in experiment
70% With phosphorus(V) oxybromide In chloroform for 6 h; Inert atmosphere; Reflux 73c (4.2 g, 20 mmol),Tribromophosphine (14.3 g, 50 mmol),Dissolved in dry chloroform,Under nitrogen protection,Reflux for 6 hours,The reaction solution was washed with water,Saturated brine were washed three times,Dried over anhydrous magnesium sulfate,The solvent was evaporated,Purification by silica gel column chromatography gave compound 73d (4.7 g, 13.9 mmol)Yield 70percent
Reference： [1] Patent: CN106831743, 2017, A, . Location in patent: Paragraph 0129; 0134; 0135
[2] Journal of Organic Chemistry, 1951, vol. 16, p. 941,945
[3] Tetrahedron, 2002, vol. 58, # 44, p. 9095 - 9100
  • 2
  • [ 3922-40-5 ]
  • [ 156492-30-7 ]
YieldReaction ConditionsOperation in experiment
25% at 110℃; for 8 h; Inert atmosphere 4,7-Dihydroxy-1,10-phenanthroline (380mg, 1.80mmol), PBr3 (530mg, 1.96mmol) and POBr3 (2.4g, 8.4mmol)were heated at 110°C for 8h under Ar-gas atmosphere. Afterthe reaction, ice (ca. 100g) was poured into the mixture and thesolution pH was adjusted to 8 with an aqueous 10percent NaOH solution. The mixture was then extracted with CH2Cl2 (100mL) three times. The combined organic phase was dried overanhydrous MgSO4 and evaporated to dryness under reducedpressure. The resulting products were purified by columnchromatography (SiO2, CHCl3), affording pure 4,7-Br2-phen(151mg, 25percent). Rf = 0.40 (SiO2, CHCl3). 1HNMR (270MHz,CDCl3): δ/ppm 7.97 (d, 2H, J = 4.8Hz, 3,8-Ar-H), 8.33(s, 2H, 5,6-Ar-H), 8.95 (d, 2H, J = 4.8Hz, 2,9-Ar-H). ESI-MSm/z 339 ([M+H]+).
Reference： [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 32, p. 3794 - 3798
[2] Bulletin of the Chemical Society of Japan, 2017, vol. 90, # 5, p. 574 - 585
  • 3
  • [ 503863-91-0 ]
  • [ 156492-30-7 ]
Reference： [1] Tetrahedron, 2002, vol. 58, # 44, p. 9095 - 9100
[2] Patent: CN106831743, 2017, A,
  • 4
  • [ 2033-24-1 ]
  • [ 95-54-5 ]
  • [ 156492-30-7 ]
Reference： [1] ChemPlusChem, 2016, vol. 81, # 1, p. 73 - 79
  • 5
  • [ 95-54-5 ]
  • [ 156492-30-7 ]
Reference： [1] Patent: CN106831743, 2017, A,
  • 6
  • [ 3922-40-5 ]
  • [ 156492-30-7 ]
Reference： [1] Synlett, 1997, vol. 1997, # 6, p. 710 - 712
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