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[ CAS No. 6141-14-6 ] {[proInfo.proName]}

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Chemical Structure| 6141-14-6
Chemical Structure| 6141-14-6
Structure of 6141-14-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6141-14-6 ]

CAS No. :6141-14-6 MDL No. :MFCD09998826
Formula : C9H7ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IBWHRWJEIRPDJQ-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :15269580
Synonyms :

Calculated chemistry of [ 6141-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.51
TPSA : 25.78 ?2

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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0628 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.111 mg/ml ; 0.000623 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.00837 mg/ml ; 0.0000469 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 6141-14-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6141-14-6 ]

* 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 [ 6141-14-6 ]
  • Downstream synthetic route of [ 6141-14-6 ]

[ 6141-14-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 34790-24-4 ]
  • [ 6141-14-6 ]
YieldReaction ConditionsOperation in experiment
67% With trichlorophosphate In hydrogenchloride b.
2-chloro-4-methyl-quinazoline
Prepared analogously to Example 27c from 4-methyl-1H-quinazolin-2-one and phosphorus oxychloride in hydrochloric acid.
Yield: 67percent of theory, Rf value: 0.81 (silica gel; petroleum ether/ethyl acetate=7:3).
Reference: [1] Patent: US6200976, 2001, B1,
[2] Chemical Communications, 2014, vol. 50, # 33, p. 4302 - 4304
[3] Patent: WO2005/123714, 2005, A1, . Location in patent: Page/Page column 7
  • 2
  • [ 607-68-1 ]
  • [ 75-24-1 ]
  • [ 6141-14-6 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 8, p. 1309 - 1312
[2] Acta Chemica Scandinavica, 1997, vol. 51, # 3, p. 302 - 306
  • 3
  • [ 607-68-1 ]
  • [ 676-58-4 ]
  • [ 6141-14-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 417 - 422
  • 4
  • [ 551-93-9 ]
  • [ 6141-14-6 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 33, p. 4302 - 4304
  • 5
  • [ 69559-56-4 ]
  • [ 6141-14-6 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 33, p. 4302 - 4304
  • 6
  • [ 69559-56-4 ]
  • [ 631-61-8 ]
  • [ 6141-14-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 21, p. 5081 - 5085
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