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[ CAS No. 3859-41-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3859-41-4
Chemical Structure| 3859-41-4
Structure of 3859-41-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3859-41-4 ]

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Product Details of [ 3859-41-4 ]

CAS No. :3859-41-4 MDL No. :MFCD00001405
Formula : C5H6O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LOGSONSNCYTHPS-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :77466
Synonyms :
Chemical Name :Cyclopentane-1,3-dione

Calculated chemistry of [ 3859-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.44
TPSA : 34.14 ?2

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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.21
Solubility : 60.7 mg/ml ; 0.618 mol/l
Class : Very soluble
Log S (Ali) : 0.13
Solubility : 131.0 mg/ml ; 1.34 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.96
Solubility : 10.7 mg/ml ; 0.109 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3859-41-4 ]

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

Application In Synthesis of [ 3859-41-4 ]

* 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 [ 3859-41-4 ]

[ 3859-41-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3859-41-4 ]
  • [ 28710-97-6 ]
  • [ 77771-02-9 ]
  • 4-(3-bromo-4-fluorophenyl)-2-phenyl-1,2,4,6,7,8-hexahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-3,5-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 20 4-(3-bromo-4-fluorophenyl)-2-phenyl-1,2,4,6,7,8-hexahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-3,5-dione 3-Bromo-4-fluorobenzaldehyde (0.3 g, 1.5 mmol), 1,3-cyclopentadione (0.15 g, 1.5 mmol), and <strong>[28710-97-6]5-amino-2-phenyl-1,2-dihydropyrazol-3-one</strong> (0.26 g, 1.5 mmol) were processed as in Example 1. The resulting precipitate was chromatographed on silica gel eluding with 10% ethanol/CH2Cl2 to provide 0.32 g of the title compound. 1H NMR (300 MHz, DMSO-d6) delta 2.26 (m, 2H), 2.63 (m, 2H), 4.86 (s, 1H), 7.21 (m, 3H), 7.4 (t, 2H), 7.51 (d, 1H), 7.67 (d, 2H),10.47 (s, 1H), 11.2 (s, 1H); MS (ESI-) m/z 438 (M+H)-; Anal. Calcd for C21H15N3FBrO2: C, 56.71;H, 3.51; N, 9.45. Found: C, 56.55;H, 3.86; N, 9.12.
  • 2
  • [ 3859-41-4 ]
  • [ 488-10-8 ]
  • 3
  • [ 3859-41-4 ]
  • [ 422-64-0 ]
  • 2-(2,2,3,3,3-pentafluoropropanoyl)cyclopentane-1,3-dione [ No CAS ]
  • 4
  • [ 1004-38-2 ]
  • [ 3859-41-4 ]
  • [ 91301-03-0 ]
  • 2,4-diamino-5-(2-oxo-1,2-dihydroquinolin-3-yl)-5,7,8,9-tetrahydro-6Hcyclopenta[5,6]pyrido[2,3-d]pyrimidin-6-one [ No CAS ]
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