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[ CAS No. 35265-82-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 35265-82-8
Chemical Structure| 35265-82-8
Chemical Structure| 35265-82-8
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Product Details of [ 35265-82-8 ]

CAS No. :35265-82-8 MDL No. :MFCD10000842
Formula : C7H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZDKZDOFEASCBMV-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :12724268
Synonyms :

Calculated chemistry of [ 35265-82-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.4
TPSA : 54.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 4.36
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.02 mg/ml ; 0.0000911 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.00773 mg/ml ; 0.0000353 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0131 mg/ml ; 0.0000597 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.48

Safety of [ 35265-82-8 ]

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 [ 35265-82-8 ]

* 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 [ 35265-82-8 ]
  • Downstream synthetic route of [ 35265-82-8 ]

[ 35265-82-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 35265-80-6 ]
  • [ 35265-82-8 ]
YieldReaction ConditionsOperation in experiment
98% With trichlorophosphate In DMF (N,N-dimethyl-formamide) at 100℃; for 2 h; Heating / reflux Phosphorus oxychloride (6.85 g, 44.8 mmol) was added to a DMF (1 mL) solution of 2,4-dihydroxy-6-methylthieno[3,2-d]pyrimidine (2.72 g, 14.9 mmol), followed by heating under reflux at 100°C for 2 hours.
After completion of the reaction, the reaction liquid was poured into ice-water and precipitated crystals were collected by filtration.
After the crystals were dissolved in ethyl acetate, the solution was washed with water and brine and then the solvent was removed by evaporation to obtain 2,4-dichloro-6-methylthieno[3,2-d]pyrimidine (3.21 g, 98percent).
1H-NMR (400MHz, CDCl3): 2.73(d, 3H, J=1.2Hz), 7.20(q, 1H, J=1.2Hz).
mp: 152-153°C
Reference: [1] Patent: EP1544202, 2005, A1, . Location in patent: Page/Page column 49
[2] Patent: EP2003131, 2008, A1, . Location in patent: Page/Page column 64
  • 2
  • [ 35265-80-6 ]
  • [ 35265-82-8 ]
YieldReaction ConditionsOperation in experiment
41% for 10 h; Heating / reflux A mixture of 2,4-dihydroxy-6-methyl-thieno[3,2-d]pyrimidine 4c (45.14 g, 0.25 mol) and phosphorus oxychloride (500 ml) was refluxed for 10 h, whereby a clear brown solution was formed. The reaction mixture was cooled to room temperature and the excess of phosphorus oxychloride was evaporated in vacuo. The residue was poured into ice water and the aqueous mixture was extracted with chloroform. The organic phase was separated, washed with water until neutral and dried over magnesium sulfate. The final solution was passed through a silica gel plug. The solvent was evaporated in vacuo to yield 25.37 g of white solid. Recrystallizion from ethanol afforded 4d (22.5 g, 41percent) as white needles. 1H NMR (CDCI3, 400 MHz) δ 7.13 (s, 1 H), 2.66 (s, 3H). 13C NMR (CDCI3, 100 MHz) δ 164.55, 156.48, 156.27, 154.62, 129.44, 122.70, 17.74.
Reference: [1] Patent: WO2007/23382, 2007, A2, . Location in patent: Page/Page column 65
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