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[ CAS No. 1780-33-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1780-33-2
Chemical Structure| 1780-33-2
Chemical Structure| 1780-33-2
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Product Details of [ 1780-33-2 ]

CAS No. :1780-33-2 MDL No. :MFCD09991674
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXVKGWQEEXPBAW-UHFFFAOYSA-N
M.W :177.03 Pubchem ID :237013
Synonyms :

Calculated chemistry of [ 1780-33-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.98
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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.111 mg/ml ; 0.000628 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.143 mg/ml ; 0.00081 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0391 mg/ml ; 0.000221 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1780-33-2 ]

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

Application In Synthesis of [ 1780-33-2 ]

* 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 [ 1780-33-2 ]
  • Downstream synthetic route of [ 1780-33-2 ]

[ 1780-33-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1780-33-2 ]
  • [ 73-70-1 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1320,1322
  • 2
  • [ 1194-74-7 ]
  • [ 1780-33-2 ]
YieldReaction ConditionsOperation in experiment
81% for 8 h; Heating / reflux A mixture of 3.3 g (23.5 mmoles) of 2,5-dimethyl-4,6-dihydroxy-pyrimidine and 15 ml of phosphorus oxychloride, is taken to reflux for 8 hours.
After returning to ambient temperature, the reaction medium is poured slowly into a mixture of ice and water.
This aqueous phase is extracted with ethyl acetate.
The organic phase is washed with a saturated solution of sodium bicarbonate then dried over magnesium sulphate and evaporated to dryness under reduced pressure (2 kPa).
3.39 g (Yield=81percent) of expected product is obtained.
TLC: Rf=0.9 (Silicagel, eluent: ethyl acetate 100percent)
1H-NMR (CDCl3): δ 2.46 (s, 3H, Cl-CH=C-); 2.68 (s, 3H, N=C-CH3)
MS: 177/179 (MH+).
Reference: [1] Patent: US2006/52398, 2006, A1, . Location in patent: Page/Page column 75
[2] Patent: WO2005/95357, 2005, A2, . Location in patent: Page/Page column 173
[3] Patent: US4617393, 1986, A,
[4] Patent: WO2011/150156, 2011, A2, . Location in patent: Page/Page column 124
[5] Patent: US2008/58348, 2008, A1, . Location in patent: Page/Page column 14
  • 3
  • [ 857412-07-8 ]
  • [ 1780-33-2 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1320,1322
[2] Chemische Berichte, 1938, vol. 71, p. 87,99
  • 4
  • [ 857412-07-8 ]
  • [ 1194-73-6 ]
  • [ 1780-33-2 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 1320,1322
  • 5
  • [ 1780-33-2 ]
  • [ 18260-92-9 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 87,99
[2] Journal of Organic Chemistry, 1952, vol. 17, p. 1320,1322
[3] Patent: WO2011/150156, 2011, A2, . Location in patent: Page/Page column 124
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