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[ CAS No. 54198-72-0 ] {[proInfo.proName]}

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Chemical Structure| 54198-72-0
Chemical Structure| 54198-72-0
Structure of 54198-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54198-72-0 ]

CAS No. :54198-72-0 MDL No. :MFCD16657415
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FZTVDDYZOWRJJO-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :12376136
Synonyms :

Calculated chemistry of [ 54198-72-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.09
TPSA : 46.01 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.15
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 9.36 mg/ml ; 0.0677 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 29.3 mg/ml ; 0.212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.817 mg/ml ; 0.00592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 54198-72-0 ]

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 [ 54198-72-0 ]

* 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 [ 54198-72-0 ]
  • Downstream synthetic route of [ 54198-72-0 ]

[ 54198-72-0 ] Synthesis Path-Upstream   1~6

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  • [ 91148-70-8 ]
  • [ 54198-72-0 ]
Reference: [1] Patent: WO2011/151651, 2011, A1, . Location in patent: Page/Page column 78-79
  • 2
  • [ 27427-89-0 ]
  • [ 54198-72-0 ]
YieldReaction ConditionsOperation in experiment
285 mg at 0 - 20℃; Inert atmosphere [0589] Synthesis of (4, 6-dimethylpyrimidin-2-yl) methanol: [0590] To a stirred solution of methyl 4,6-dimethylpyrimidine-2-carboxylate (400 mg, 2.40 mmol) in ethanol (10 mL) under argon atmosphere was added sodium borohydride (137 mg, 3.60 mmol) at 0 °C; warmed to room temperature and stirred for 2 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was quenched with water (15 mL) and extracted with CH2CI2 (2 x 30 mL). The combined organic extracts were dried over sodium sulphate, filtered and concentrated in vacuo to obtain the crude (4, 6-dimethylpyrimidin-2-yl) methanol (285 mg, 86percent>) as thick syrup. The crude was carried to the next step without any further purification. [0591] 1H-NMR (CDCI3, 400 MHz): δ 6.91 (s, 1H), 4.71 (s, 2H), 2.50 (s, 6H); LC-MS: 96.66percent; 139.3 (M++l); (column: Eclipse XDB C-18, 150 4.6 mm, 5 μπι); RT 4.03 min. 0.05percent TFA: ACN; 1.0 mL/min); TLC: 40percent EtOAc/ Hexanes (R 0.5).
Reference: [1] Patent: WO2013/142269, 2013, A1, . Location in patent: Paragraph 0589; 0590; 0591
  • 3
  • [ 1558-17-4 ]
  • [ 67-56-1 ]
  • [ 54198-72-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 11, p. 3362 - 3368
  • 4
  • [ 74502-83-3 ]
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Reference: [1] Patent: WO2011/151651, 2011, A1,
  • 5
  • [ 4472-44-0 ]
  • [ 54198-72-0 ]
Reference: [1] Patent: WO2013/142269, 2013, A1,
  • 6
  • [ 54198-72-0 ]
  • [ 74502-83-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 11, p. 3362 - 3368
[2] Patent: WO2013/142269, 2013, A1, . Location in patent: Paragraph 0592; 0593; 0594
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