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[ CAS No. 35144-22-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35144-22-0
Chemical Structure| 35144-22-0
Structure of 35144-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35144-22-0 ]

CAS No. :35144-22-0 MDL No. :MFCD03788286
Formula : C7H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZHPSNGCLCHWTRG-UHFFFAOYSA-N
M.W : 186.23 Pubchem ID :2772382
Synonyms :

Calculated chemistry of [ 35144-22-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.06
TPSA : 68.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.1 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 4.93 mg/ml ; 0.0265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.339 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 35144-22-0 ]

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 [ 35144-22-0 ]

* 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 [ 35144-22-0 ]
  • Downstream synthetic route of [ 35144-22-0 ]

[ 35144-22-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 14001-64-0 ]
  • [ 35144-22-0 ]
YieldReaction ConditionsOperation in experiment
73% With water; chlorine In dichloromethane at 0℃; 15.9 g (103 mmol) of 4,6-dimethyl-1-methylthiopyrimidine were introduced into 120 ml of dichloromethane and 110 ml of water..
chlorine gas was passed into saturation (yellow coloration) at 0° C.
After the conversion was complete, excess chlorine was driven out with nitrogen, the aqueous phase was extracted with dichloromethane, and the collected organic phases were dried over magnesium sulfate..
The solution was concentrated, and the product (14 g, 73percent) was crystallized by adding ether.
Melting point: 79-80° C. 1H-NMR (270 MHz): 7.2 ppm (1H, s), 3.4 (3H, s), 2.6 (6H, s).
Reference: [1] Patent: US6670367, 2003, B1, . Location in patent: Page column 15-16
[2] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
[3] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2776 - 2795
  • 2
  • [ 22325-27-5 ]
  • [ 35144-22-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2776 - 2795
[2] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
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