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[ CAS No. 39889-94-6 ] {[proInfo.proName]}

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Chemical Structure| 39889-94-6
Chemical Structure| 39889-94-6
Structure of 39889-94-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39889-94-6 ]

CAS No. :39889-94-6 MDL No. :MFCD09608109
Formula : C5H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VGPRNGGSKJHOFE-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :295764
Synonyms :

Calculated chemistry of [ 39889-94-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.4
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 10.4 mg/ml ; 0.0952 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 30.3 mg/ml ; 0.278 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 2.64 mg/ml ; 0.0242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 39889-94-6 ]

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 [ 39889-94-6 ]

* 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 [ 39889-94-6 ]
  • Downstream synthetic route of [ 39889-94-6 ]

[ 39889-94-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 39906-04-2 ]
  • [ 39889-94-6 ]
YieldReaction ConditionsOperation in experiment
79% With palladium 10% on activated carbon; hydrogen; sodium hydroxide In diethyl ether; water at 20℃; for 22 h; Example 77 (1 S,2R)-2-(4-(diisobutylamino)-3-(3-(2-methylpyrimidin-5-yl)ureido)phenyl)cyclopropanecarboxylic acid 77A. 2-methylpyrimidine-5-amineA solution of 4,6-dichloro-2-methylpyrimidin-5-amine (2 g, 11.23 mmol) in ethylether (93 ml) was treated with sodium hydroxide (7.37 g, 184 mmol) in water (22.05 ml)and 10percent palladium on carbon (0.161 g, 1.5 17 mmol). The mixture was shaken at rt on aParr shaker under 50 psi of H2 gas for 22 h. The reaction was filtered through Celite andthe filter cake was washed with DCM. The solvent from the filtrate was evaporated togive a yellow residue. The suspension was re-dissolved in DCM and water. The aqueous layer was neutralized to approximately pH 6 with 4N HC1, then extracted with DCM (3X). The combined organic phases were dried over anhydrous Na2SO4, filtered, and concentrated to afford a yellow residue. The aqueous phase still contained product, so thewater was evaporated to give a yellow solid. The solid was taken up in MeOH and DCM and filtered to remove all salts. The filtrate was evaporated to give a yellow residue. A total of two crops were obtained - one from the extraction and one from the aqueous layer. Each crop was purified by flash chromatography and combined to give 77A (off- white solid, 0.968 g, 8.87 mmol, 79 percent yield). ‘H NMR (400MHz, CHLOROFORM-d) ö8.14 (s, 2H), 3.60 (br. s., 2H), 2.61 (s, 3H).
Reference: [1] Patent: WO2014/150677, 2014, A1, . Location in patent: Page/Page column 121; 122
[2] Helvetica Chimica Acta, 1958, vol. 41, p. 1806,1812
  • 2
  • [ 1384878-34-5 ]
  • [ 39889-94-6 ]
Reference: [1] Patent: WO2012/93174, 2012, A1, . Location in patent: Page/Page column 57
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