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Product Details of [ 5281-18-5 ]

CAS No. :5281-18-5 MDL No. :MFCD00156178
Formula : C7H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 120.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 5281-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.8
TPSA : 38.38 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.56 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 1.91 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.08
Solubility : 0.995 mg/ml ; 0.00828 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 5281-18-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3267
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5281-18-5 ]

* 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.

  • Downstream synthetic route of [ 5281-18-5 ]

[ 5281-18-5 ] Synthesis Path-Downstream   1~2

  • 1
  • 5-ethoxycarbonyl-4-phenyl-6-methyl-3,4-dihydropyrimidine-2(1H)-thione [ No CAS ]
  • [ 5281-18-5 ]
  • [ 17356-08-0 ]
  • [ 57-13-6 ]
  • [ 145091-87-8 ]
YieldReaction ConditionsOperation in experiment
67%; 55% With hydrazine hydrate; In neat (no solvent); for 6h;Reflux; General procedure: Amixture ofDHPMs a-h(0.01mol) and excess hydrazine hydrate (5 mL) was heatedunder reflux for 6 h. The reaction mixture was allowed tocool and poured on crushed ice.The obtained solid producta-d was filtered, crystallized from ethanol, and finallydried.The evaporation of the filtrate gave solid residue whichupon fractional crystallization from water gave the pyrazole and urea (a)/thiourea (b), respectively. 2.4.1. 3-Methyl-1H-pyrazol-5-ol (13). Yield: 42-55% (for a-h); m.p. 221-223 C (Lit. [49] m.p. 220-222 C); 1H-NMR(DMSO-6) δ (ppm): 2.47 (s, 3H, -CH3), 6.83 (s, 1H, Ar-H),10.07 (s, 1H, OH), 12.10 (s, 1H,NH).
  • 2
  • ethyl 6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylate [ No CAS ]
  • [ 5281-18-5 ]
  • [ 17356-08-0 ]
  • [ 57-13-6 ]
  • [ 145091-87-8 ]
YieldReaction ConditionsOperation in experiment
62%; 55% With hydrazine hydrate; In neat (no solvent); for 6h;Reflux; General procedure: Amixture ofDHPMs a-h(0.01mol) and excess hydrazine hydrate (5 mL) was heatedunder reflux for 6 h. The reaction mixture was allowed tocool and poured on crushed ice.The obtained solid producta-d was filtered, crystallized from ethanol, and finallydried.The evaporation of the filtrate gave solid residue whichupon fractional crystallization from water gave the pyrazole and urea (a)/thiourea (b), respectively. 2.4.1. 3-Methyl-1H-pyrazol-5-ol (13). Yield: 42-55% (for a-h); m.p. 221-223 C (Lit. [49] m.p. 220-222 C); 1H-NMR(DMSO-6) δ (ppm): 2.47 (s, 3H, -CH3), 6.83 (s, 1H, Ar-H),10.07 (s, 1H, OH), 12.10 (s, 1H,NH).
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