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[ CAS No. 827-41-8 ] {[proInfo.proName]}

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Chemical Structure| 827-41-8
Chemical Structure| 827-41-8
Structure of 827-41-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 827-41-8 ]

CAS No. :827-41-8 MDL No. :MFCD00191749
Formula : C9H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :PWSZRRFDVPMZGM-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :136655
Synonyms :

Calculated chemistry of [ 827-41-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.43
TPSA : 54.7 ?2

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.629 mg/ml ; 0.00395 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.821 mg/ml ; 0.00516 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0662 mg/ml ; 0.000416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 827-41-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 827-41-8 ]

* 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 [ 827-41-8 ]

[ 827-41-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 6283-81-4 ]
  • [ 827-41-8 ]
  • [ 89819-58-9 ]
  • 2
  • [ 615-06-5 ]
  • [ 827-41-8 ]
  • 5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With acetic acid; at 100℃; for 4h; 5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one(2) (0126) A mixture of 3-phenyl-1H-pyrazol-5-amine (1: 0.318 g, 2.0 mmol, 1.0 eq) and <strong>[615-06-5]methyl 3-(furan-2-yl)-3-oxopropanoate</strong> (0.370 g, 2.2 mmol, 1.10 eq) was heated in acetic acid (2.0 mL) at 100 C. for 4 hr. After cooling down to rt, the precipitate was collected by filtration. The precipitate was rinsed with EtOH (15 mL) and dried under air to afford 5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one (0.358 g, 65%) as a white solid. 1H-NMR (400 MHz, DMSO-d6) delta 12.70 (s, 1H), 8.06 (m, 1H), 8.00 (m, 1H), 7.98 (m, 1H), 7.51-7.47 (m, 3H), 7.44-7.42 (m, 1H), 6.81 (dd, J=3.7, 1.8 Hz, 1H), 6.64 (s, 1H), 6.15 (s, 1H).
  • 3
  • [ 4971-56-6 ]
  • [ 827-41-8 ]
  • [ 31680-08-7 ]
  • 4-(4-methoxy-3-nitrophenyl)-3-phenyl-4,5,7,8-tetrahydro-1H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% In ethanol; for 1h;Reflux; General procedure: The compound tetronic acid (100 mg, 1 mmol) was dissolved in 4 mL of ethanol, followed by the addition of 3,4,5-trimethoxybenzaldehyde (5a) (196 mg, 1 mmol) and 3-phenyl-1H-pyrazol-5-amine (159 mg, 1 mmol). The reaction mixture was reflux at ethanol temperature for 1 h. The reaction mixture was allowed to cool to room temperature. Now, the precipitated product was collected by vacuum filtration, washed with ethanol (3 mL) and then recrystallized from acetone to afford pure compound 8a as in 390 mg, 93 % yield.
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