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[ CAS No. 7401-98-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7401-98-1
Chemical Structure| 7401-98-1
Chemical Structure| 7401-98-1
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Product Details of [ 7401-98-1 ]

CAS No. :7401-98-1 MDL No. :MFCD22199809
Formula : C5H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :PQLHCTKAQZYUMI-UHFFFAOYSA-N
M.W : 195.07 Pubchem ID :244107
Synonyms :

Calculated chemistry of [ 7401-98-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.77
TPSA : 51.08 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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.158 mg/ml ; 0.000812 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.0845 mg/ml ; 0.000433 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0802 mg/ml ; 0.000411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 7401-98-1 ]

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 [ 7401-98-1 ]

* 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 [ 7401-98-1 ]
  • Downstream synthetic route of [ 7401-98-1 ]

[ 7401-98-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 24795-76-4 ]
  • [ 115581-36-7 ]
  • [ 7401-98-1 ]
Reference: [1] Il Farmaco; edizione scientifica, 1988, vol. 43, # 3, p. 277 - 291
  • 2
  • [ 16350-59-7 ]
  • [ 7401-98-1 ]
YieldReaction ConditionsOperation in experiment
70% at 100℃; for 16 h; A mixture of 5-(methylthio)pimidine-2,4(1H,3H)-dione 2 (prepared as in Kopp F, Organic Letters, 2007, 9, 1639-41) (600 mg, 3.8 mmol) in POC13 (15 ml) was stirred ati00oC for 16 hours. The reaction was then poured slowly into ice-water and the mixture was extracted with DCM (20 ml X2), dried andevaporated. The residue was purified by column chromatography (DCM : THF =100 : 0 100) to give 2,4-dichloro-5-(methylthio)pyrimidine 3 520 mg (70percent yield) as a yellow oil.
59.4% With trichlorophosphate In <i>N</i>,<i>N</i>-dimethyl-aniline at 100℃; for 4 h; 5-(Methylthio)pyrimidine-2,4(1H,3H)-dione (1.5 g, 9.5 mmol),N,N-dimethylaniline (2.3 g, 19 mmol) was mixed.Add phosphorus oxychloride (15g, 97.8mmol),React at 100 ° C for 4 h,cool down,Pour into ice water (100mL),Precipitating solids,filter,dry,Obtained 1.1 g of solid,Yield: 59.4percent.
Reference: [1] Patent: WO2015/89218, 2015, A1, . Location in patent: Page/Page column 127; 128
[2] Patent: CN104583195, 2018, B, . Location in patent: Paragraph 0369; 0370; 0374; 0375; 0376
[3] Patent: US2003/171359, 2003, A1, . Location in patent: Page 29
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 19, p. 8099 - 8110
  • 3
  • [ 16350-59-7 ]
  • [ 7401-98-1 ]
YieldReaction ConditionsOperation in experiment
80% for 12 h; Reflux 2,4-Dichloro-5-(methylthio)pyrimidine[00112] 5-(methylthio)pyrimidine-2,4-diol (0.5 g, 3.16 mmole), POCl3 (3 and dimethylaniline (0.5 ml) were heated to reflux for 12 hrs. The mixture was cooled to 0°C and carefully poured over ice. The white solid formed was separated by filtration and dried under vacuum to afford the product 2,4-dichloro-5-(methylthio)pyrimidine (0.49 g, 80percent). NMR (500 MHz, CDCl3-d,): δ 8.29(s, 1H) , 2.55(s, 3H)
Reference: [1] Patent: WO2011/80568, 2011, A2, . Location in patent: Page/Page column 192
  • 4
  • [ 24795-76-4 ]
  • [ 115581-36-7 ]
  • [ 7401-98-1 ]
Reference: [1] Il Farmaco; edizione scientifica, 1988, vol. 43, # 3, p. 277 - 291
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