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[ CAS No. 882672-05-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 882672-05-1
Chemical Structure| 882672-05-1
Chemical Structure| 882672-05-1
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Product Details of [ 882672-05-1 ]

CAS No. :882672-05-1 MDL No. :MFCD09261000
Formula : C8H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NYQBZJFZEZEXFP-UHFFFAOYSA-N
M.W : 243.49 Pubchem ID :17913559
Synonyms :

Calculated chemistry of [ 882672-05-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.25
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0381 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.184 mg/ml ; 0.000754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00384 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 882672-05-1 ]

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 [ 882672-05-1 ]

* 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.

  • Upstream synthesis route of [ 882672-05-1 ]
  • Downstream synthetic route of [ 882672-05-1 ]

[ 882672-05-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 79885-37-3 ]
  • [ 882672-05-1 ]
YieldReaction ConditionsOperation in experiment
87% for 5 h; Reflux A solution of 6-bromoquinazolin-2-ol (9.72 g, 40 mmol) in phosphorus oxychloride (100 mL) was refluxed for 5 hours. The reaction was cooled to room temperature, and most of phosphorus oxychloride was removed under reduced pressure. The residue was dropwise added to ice water (500 mL), and the resulting precipitate was collected by the filtration to give the title compound (9 g, 87percent) as a yellow solid. MS (ES+) C8H3BrClFN2 requires: 260, 262, found: 261, 263 [M+H]+.
54% at 110℃; for 5 h; Step 4: Synthesis of 6-bromo-2-chloroquinazoline. A solution of 6-bromoquinazolin-2-ol (31) (6.0 g, 26.7 mmol) in POC13 (80 mL) wasrefluxed at 110°C for 5 hours. An aliquot of the reaction mixture was analyzed by LCMS and indicated that the reaction had proceeded to completion. Most of POC13 was removed underreduced pressure, and the residue was added dropwise to ice water (500 mL). The resulting precipitate was collected via filtration as a yellow solid (3.5 g, 54percent). MS (ES+) C8H4BrC1N2 requires: 242, found: 243, 245 [M + H].
54% at 110℃; A solution of 6-bromoquinazolin-2-ol (31) (6.0 g, 26.7 mmol) in POCl3 (80 mL) was refluxed at 110° C. for 5 hours.
An aliquot of the reaction mixture was analyzed by LCMS and indicated that the reaction had proceeded to completion.
Most of POCl3 was removed under reduced pressure, and the residue was added dropwise to ice water (500 mL).
The resulting precipitate was collected via filtration as a yellow solid (3.5 g, 54percent). MS (ES+) C8H4BrClN2 requires: 242, found: 243, 245 [M+H]+.
54% at 110℃; A solution of 6-bromoquinazolin-2-ol (31) (6.0 g, 26.7 mmol) in POCl3 (80 mL) was refluxed at 110° C. for 5 hours. An aliquot of the reaction mixture was analyzed by LCMS and indicated that the reaction had proceeded to completion. Most of POCl3 was removed under reduced pressure, and the residue was added dropwise to ice water (500 mL). The resulting precipitate was collected via filtration as a yellow solid (3.5 g, 54percent). MS (ES+) C8H4BrClN2 requires: 242, found: 243, 245 [M+H]+.

Reference: [1] Patent: US2015/119405, 2015, A1, . Location in patent: Paragraph 0446; 0455; 0456
[2] Patent: WO2014/11900, 2014, A2, . Location in patent: Page/Page column 37; 38
[3] Patent: US2015/197519, 2015, A1, . Location in patent: Paragraph 0131; 0132
[4] Patent: US9695165, 2017, B2, . Location in patent: Page/Page column 38; 39
  • 2
  • [ 190273-89-3 ]
  • [ 882672-05-1 ]
Reference: [1] Patent: WO2017/46739, 2017, A1, . Location in patent: Page/Page column 49; 50
  • 3
  • [ 5794-88-7 ]
  • [ 882672-05-1 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
[2] Patent: US2015/197519, 2015, A1,
[3] Patent: US9695165, 2017, B2,
[4] Patent: CN107304201, 2017, A,
  • 4
  • [ 20712-12-3 ]
  • [ 882672-05-1 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
[2] Patent: US2015/197519, 2015, A1,
[3] Patent: US9695165, 2017, B2,
[4] Patent: CN107304201, 2017, A,
  • 5
  • [ 29124-57-0 ]
  • [ 882672-05-1 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
[2] Patent: US2015/197519, 2015, A1,
[3] Patent: US9695165, 2017, B2,
[4] Patent: CN107304201, 2017, A,
  • 6
  • [ 93777-26-5 ]
  • [ 882672-05-1 ]
Reference: [1] Patent: WO2017/46739, 2017, A1,
  • 7
  • [ 882672-05-1 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
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