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[ CAS No. 81945-73-5 ] {[proInfo.proName]}

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Chemical Structure| 81945-73-5
Chemical Structure| 81945-73-5
Structure of 81945-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 81945-73-5 ]

CAS No. :81945-73-5 MDL No. :MFCD11850516
Formula : C3H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QVCIPIYWPSPRFA-UHFFFAOYSA-N
M.W : 84.08 Pubchem ID :3016733
Synonyms :

Calculated chemistry of [ 81945-73-5 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 19.77
TPSA : 38.05 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.26
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : -0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.17
Solubility : 5.64 mg/ml ; 0.0671 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 17.9 mg/ml ; 0.213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.28
Solubility : 159.0 mg/ml ; 1.89 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 81945-73-5 ]

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 [ 81945-73-5 ]

* 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.

  • Upstream synthesis route of [ 81945-73-5 ]
  • Downstream synthetic route of [ 81945-73-5 ]

[ 81945-73-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 71989-66-7 ]
  • [ 300-87-8 ]
  • [ 81945-73-5 ]
  • [ 71989-59-8 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 76 - 80
  • 2
  • [ 288-13-1 ]
  • [ 81945-73-5 ]
YieldReaction ConditionsOperation in experiment
38%
Stage #1: With 3-chloro-benzenecarboperoxoic acid In ethyl acetate at 20℃; for 240 h;
Stage #2: With sodium hydroxide; sodium phosphate In water
Example 56:; N-[6-(2-Hydroxy-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-l,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide; Pyrazol-1-ol; OHHVi N O.A mixture of pyrazole (10 g, 147 mmol) and mCPBA (36.2 g, 147 mmol) in AcOEt (500 mL) was stirred at r.t. for 1O d. The solution was concentrated in vacuo to afford a yellow paste which was extracted with water (6 x 100 mL) and coned HCl (100 mL). The aqueous phase was washed with DCM (2 x 100 mL). The organic layers were combined, concentrated in vacuo and extracted with coned HCl (50 mL). The aqueous phases were combined and 115 g of trisodium phosphate dodecahydrate were added followed by NaOH until pH 10. The aqueous phase was concentrated in vacuo to a volume of 400 mL and was then extracted in continue with OCMfEt2O (2/3) for 40 h. The organic phase was concentrated in vacuo and the residue dissolved in CHCl3. The insoluble material was removed by filtration and washed with EPO <DP n="115"/>chloroform. The aqueous phase was acidified with 200 mL of coned HCl and then extracted continuously with DCMTEt2O (2/3) for 70 h. The organic phases were combined and concentrated in vacuo to afford pyrazol-1-ol (4.7 g, 38percent) as a yellow syrup.
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 3, p. 243 - 248
[2] Liebigs Annalen, 1995, # 8, p. 1563 - 1566
[3] Patent: WO2006/108591, 2006, A1, . Location in patent: Page/Page column 113-114
  • 3
  • [ 100159-47-5 ]
  • [ 81945-73-5 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 16, p. 4995 - 4998
  • 4
  • [ 145162-47-6 ]
  • [ 81945-73-5 ]
Reference: [1] Acta Chemica Scandinavica, 1996, vol. 50, # 6, p. 549 - 555
  • 5
  • [ 71989-66-7 ]
  • [ 300-87-8 ]
  • [ 81945-73-5 ]
  • [ 71989-59-8 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 76 - 80
  • 6
  • [ 1383843-59-1 ]
  • [ 81945-73-5 ]
Reference: [1] Journal of Materials Chemistry, 2012, vol. 22, # 25, p. 12659 - 12665
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