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[ CAS No. 49764-63-8 ] {[proInfo.proName]}

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Chemical Structure| 49764-63-8
Chemical Structure| 49764-63-8
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Product Details of [ 49764-63-8 ]

CAS No. :49764-63-8 MDL No. :MFCD00795598
Formula : C6H6Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :TTXGKCVKGXHPRI-UHFFFAOYSA-N
M.W : 265.93 Pubchem ID :12196944
Synonyms :

Calculated chemistry of [ 49764-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.65
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.186 mg/ml ; 0.0007 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.586 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.11 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.61

Safety of [ 49764-63-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 49764-63-8 ]

* 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 [ 49764-63-8 ]
  • Downstream synthetic route of [ 49764-63-8 ]

[ 49764-63-8 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 64-18-6 ]
  • [ 49764-63-8 ]
  • [ 74545-26-9 ]
Reference: [1] Zeitschrift fuer Naturforschung, 1951, vol. 6b, p. 25,33
  • 2
  • [ 49764-63-8 ]
  • [ 18392-81-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[2] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
[3] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[4] Synthesis, 2008, # 8, p. 1179 - 1181
[5] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1967, vol. 3, p. 662 - 666[6] Khimiya Geterotsiklicheskikh Soedinenii, 1967, vol. 3, # 5, p. 839 - 844
[7] Journal of Heterocyclic Chemistry, 1970, vol. 7, p. 629 - 633
[8] Chemistry - A European Journal, 2010, vol. 16, # 3, p. 899 - 906
[9] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 3
  • [ 54558-18-8 ]
  • [ 1575-37-7 ]
  • [ 49764-63-8 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 194, p. 729,734
  • 4
  • [ 88617-67-8 ]
  • [ 49764-63-8 ]
YieldReaction ConditionsOperation in experiment
91% at 110℃; for 0.25 h; A mixture of 70 ml of sulfuric acid and 35.2 g (0.058 mol) of the compound of example 12.2 were heated to 1 10°C for 15 min. The mixture was cooled to room temperature, poured onto ice water and neutralized with 50percent aqueous sodium hydroxide solution. The precipitate formed was filtered, washed with 300 ml of water and dried to give 14.3 g (91 percent) of the title compound having a HPLC purity (area) of 97percent.
Reference: [1] RSC Advances, 2018, vol. 8, # 54, p. 30761 - 30776
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[3] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
[4] Patent: KR2016/38052, 2016, A, . Location in patent: Paragraph 0835; 0836
[5] Journal of Chemical Research, Miniprint, 1998, # 7, p. 1585 - 1594
[6] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[7] Organic Letters, 2013, vol. 15, # 3, p. 558 - 561
[8] Chemistry - A European Journal, 2014, vol. 20, # 32, p. 10099 - 10109
[9] Synthesis, 2008, # 8, p. 1179 - 1181
[10] Journal of Heterocyclic Chemistry, 2009, vol. 46, # 5, p. 936 - 948
[11] Journal of Physical Chemistry B, 2012, vol. 116, # 24, p. 7259 - 7268
[12] Dalton Transactions, 2013, vol. 42, # 15, p. 5237 - 5241
[13] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[14] Dyes and Pigments, 2019, vol. 160, p. 128 - 135
  • 5
  • [ 75293-97-9 ]
  • [ 49764-63-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 11, p. 2591 - 2600
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 6
  • [ 54558-18-8 ]
  • [ 49764-63-8 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[2] Journal of the Chemical Society, 1959, p. 417,419
[3] Monatshefte fuer Chemie, 1890, vol. 11, p. 340
  • 7
  • [ 75293-97-9 ]
  • [ 49764-63-8 ]
Reference: [1] Patent: US5514680, 1996, A,
  • 8
  • [ 49633-28-5 ]
  • [ 49764-63-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1998, # 7, p. 1585 - 1594
[2] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[3] Journal of Physical Chemistry B, 2012, vol. 116, # 24, p. 7259 - 7268
[4] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[5] Organic Letters, 2013, vol. 15, # 3, p. 558 - 561
[6] Dalton Transactions, 2013, vol. 42, # 15, p. 5237 - 5241
[7] Chemistry - A European Journal, 2014, vol. 20, # 32, p. 10099 - 10109
[8] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[9] Patent: KR2016/38052, 2016, A,
[10] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
[11] Dyes and Pigments, 2019, vol. 160, p. 128 - 135
[12] RSC Advances, 2018, vol. 8, # 54, p. 30761 - 30776
  • 9
  • [ 95-54-5 ]
  • [ 49764-63-8 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[2] Journal of Physical Chemistry B, 2012, vol. 116, # 24, p. 7259 - 7268
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[4] Organic Letters, 2013, vol. 15, # 3, p. 558 - 561
[5] Dalton Transactions, 2013, vol. 42, # 15, p. 5237 - 5241
[6] Chemistry - A European Journal, 2014, vol. 20, # 32, p. 10099 - 10109
[7] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[8] Patent: KR2016/38052, 2016, A,
[9] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
[10] Dyes and Pigments, 2019, vol. 160, p. 128 - 135
[11] RSC Advances, 2018, vol. 8, # 54, p. 30761 - 30776
  • 10
  • [ 615-55-4 ]
  • [ 49764-63-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 11
  • [ 179061-90-6 ]
  • [ 49764-63-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 12
  • [ 75293-97-9 ]
  • [ 49764-63-8 ]
Reference: [1] Patent: US4252954, 1981, A,
[2] Patent: US4264600, 1981, A,
  • 13
  • [ 583-53-9 ]
  • [ 49764-63-8 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
  • 14
  • [ 54558-18-8 ]
  • [ 1575-37-7 ]
  • [ 49764-63-8 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 194, p. 729,734
  • 15
  • [ 544-92-3 ]
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemical Communications, 2001, # 24, p. 2596 - 2597
[2] Chemistry - A European Journal, 2003, vol. 9, # 5, p. 1233 - 1241
  • 16
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 17
  • [ 49764-63-8 ]
  • [ 129365-93-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2009, vol. 46, # 5, p. 936 - 948
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