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[ CAS No. 6974-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6974-78-3
Chemical Structure| 6974-78-3
Structure of 6974-78-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6974-78-3 ]

CAS No. :6974-78-3 MDL No. :MFCD00082518
Formula : C5H4BrN5 Boiling Point : -
Linear Structure Formula :- InChI Key :FVXHPCVBOXMRJP-UHFFFAOYSA-N
M.W : 214.02 Pubchem ID :81457
Synonyms :

Calculated chemistry of [ 6974-78-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.79
TPSA : 80.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.32
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.17 mg/ml ; 0.00545 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.9 mg/ml ; 0.0089 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.462 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 6974-78-3 ]

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

Application In Synthesis of [ 6974-78-3 ]

* 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.

  • Upstream synthesis route of [ 6974-78-3 ]
  • Downstream synthetic route of [ 6974-78-3 ]

[ 6974-78-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 66224-66-6 ]
  • [ 6974-78-3 ]
YieldReaction ConditionsOperation in experiment
85.7% at 20℃; for 3 h; Adenine (40g) was first added to the flask, liquid bromine (107 ml) was added under mechanical stirring, the addition process was slow, and then stirred at room temperature for 3 hours;After the completion of the reaction, the excess liquid bromine was removed by adding sodium hydrogen sulfite solution, and the reaction liquid was adjusted to neutrality with ammonia water to precipitate a white powdery solid. Filtration, the solid was washed with ice water to give 8-bromo adenine, pale yellow solid 54 g, yield 85.7percent;
74% at 20℃; Example 8Preparation of 2-(3-(6-amino-9-(pent-4-ynyl)-9H-purin-8-ylthio)phenoxy)-N-hydroxyacetamide (Compound 14)Step 8a. 8-Bromo-9H-purin-6-amine (compound 302); Bromine (9.36 g, 58.5 mmol) was added to H2O (25 mL) with stirring, then the compound 301 (1.1 g, 8.1 mmol) was added into the solution. The mixture was stirred at room temperature overnight. The excess bromine was removed and the solvent was evaporated to give compound 302 as a light yellow solid (1.28 g, 74percent). The crude product was used without further purification: LC-MS: 214 [M+1]+.
Reference: [1] Patent: CN108503643, 2018, A, . Location in patent: Paragraph 0023; 0036; 0037; 0038
[2] Patent: US2008/234297, 2008, A1, . Location in patent: Page/Page column 33; 38
[3] Synthetic Communications, 2013, vol. 43, # 11, p. 1469 - 1476
[4] Journal of Medicinal Chemistry, 2009, vol. 52, # 19, p. 5974 - 5989
[5] Collection of Czechoslovak Chemical Communications, 2000, vol. 65, # 7, p. 1126 - 1144
[6] Collection of Czechoslovak Chemical Communications, 2000, vol. 65, # 7, p. 1109 - 1125
[7] Chemistry - An Asian Journal, 2011, vol. 6, # 8, p. 2048 - 2054
[8] Journal of Medicinal Chemistry, 2005, vol. 48, # 8, p. 2892 - 2905
[9] Patent: WO2015/23976, 2015, A2, . Location in patent: Paragraph 0270
[10] Journal of Medicinal Chemistry, 2015, vol. 58, # 9, p. 3922 - 3943
  • 2
  • [ 14985-44-5 ]
  • [ 60-24-2 ]
  • [ 31077-24-4 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 5, p. 711 - 714
  • 3
  • [ 6000-44-8 ]
  • [ 2946-39-6 ]
  • [ 87650-99-5 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
[2] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
  • 4
  • [ 16480-55-0 ]
  • [ 2946-39-6 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
  • 5
  • [ 34241-42-4 ]
  • [ 2946-39-6 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
  • 6
  • [ 14985-44-5 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 28, p. 4989 - 4990
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