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[ CAS No. 2148-57-4 ] {[proInfo.proName]}

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Chemical Structure| 2148-57-4
Chemical Structure| 2148-57-4
Structure of 2148-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2148-57-4 ]

CAS No. :2148-57-4 MDL No. :MFCD00023911
Formula : C8H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FDPHWQSGEWRZOL-UHFFFAOYSA-N
M.W :199.04 Pubchem ID :241881
Synonyms :

Calculated chemistry of [ 2148-57-4 ]

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 : 49.56
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0433 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0909 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00542 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 2148-57-4 ]

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 [ 2148-57-4 ]

* 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 [ 2148-57-4 ]
  • Downstream synthetic route of [ 2148-57-4 ]

[ 2148-57-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 31374-18-2 ]
  • [ 2148-57-4 ]
YieldReaction ConditionsOperation in experiment
94.828% at 100℃; for 3 h; 7-Chloro-3H- quinazolin-4-one (170, 0.155 g, 0.85830 mmol) was dissolved in 1 mL of POCI3 in a screw cap vial. The vial was sealed and placed in a 100 °C oil bath for 3 hours. The resulting solution was concentrated under vacuum and co-concentrated from toluene three times to provide the desired compound (171, 0.162 g, 0.81391 mmol, 94.828percent). MS: 199.0 m/z (M+H)+.
Reference: [1] Patent: WO2013/142613, 2013, A1, . Location in patent: Page/Page column 175
[2] Synthetic Communications, 2011, vol. 41, # 24, p. 3644 - 3653
[3] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. 19, # 12, p. 1084 - 1087
[4] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 545 - 548
[5] Organic Letters, 2010, vol. 12, # 3, p. 552 - 555
[6] Patent: WO2012/88712, 2012, A1, . Location in patent: Page/Page column 16
[7] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
[8] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3851 - 3855
[9] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4885 - 4888
[10] Bioorganic Chemistry, 2018, vol. 80, p. 433 - 443
  • 2
  • [ 31374-18-2 ]
  • [ 2148-57-4 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1982, vol. 37, # 7, p. 907 - 911
[2] Patent: WO2014/145512, 2014, A2, . Location in patent: Page/Page column 97
  • 3
  • [ 89-77-0 ]
  • [ 2148-57-4 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1982, vol. 37, # 7, p. 907 - 911
[2] Patent: WO2012/88712, 2012, A1,
[3] Patent: WO2014/145512, 2014, A2,
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3851 - 3855
  • 4
  • [ 5900-58-3 ]
  • [ 2148-57-4 ]
Reference: [1] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
[2] Bioorganic Chemistry, 2018, vol. 80, p. 433 - 443
  • 5
  • [ 5900-59-4 ]
  • [ 2148-57-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 545 - 548
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