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[ CAS No. 1224944-51-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1224944-51-7
Chemical Structure| 1224944-51-7
Chemical Structure| 1224944-51-7
Structure of 1224944-51-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1224944-51-7 ]

CAS No. :1224944-51-7 MDL No. :MFCD22551533
Formula : C8H6ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FDJUGKZMZUVEJD-UHFFFAOYSA-N
M.W : 211.61 Pubchem ID :58063364
Synonyms :

Calculated chemistry of [ 1224944-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.28
TPSA : 56.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.29 mg/ml ; 0.00611 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.54 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.818 mg/ml ; 0.00386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 1224944-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1224944-51-7 ]

* 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 [ 1224944-51-7 ]
  • Downstream synthetic route of [ 1224944-51-7 ]

[ 1224944-51-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 67-56-1 ]
  • [ 1224944-46-0 ]
  • [ 1224944-51-7 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: for 2 h; Reflux; Inert atmosphere
Stage #2: for 0.5 h; Inert atmosphere
A mixture of 5-oxo-4,5-dihydropyrazolo[1,5-c]pyrimidine-3-carboxylic acid (151 mg, 0.84 mM, 1.0 equiv), phosphorus oxychloride (20 mL) and N,N-diisopropylethylamine (440 uL, 2.5 mM, 3.0 equiv), were heated under reflux for 2 hours. The reaction mixture was cooled to ambient temperature overnight then concentrated under reduced pressure. The residue was dissolved in 20 mL of methanol, stirred for 30 minutes and concentrated under vacuum. The residue was partitioned between ethyl acetate and water. The organic phase was washed with brine, dried over sodium sulfate, filtered through a pad of silica gel and concentrated to give 160 mg (90percent) of methyl 5-chloropyrazolo[1,5-c]pyrimidine-3-carboxylate LCMS (ESI) m+H=212.2, 1H NMR (400 MHz, DMSO-d6) δ: 9.34 (d, 1H), 8.68 (s, 1H), 7.42 (d, 1H), 3.83 (s, 3H).
Reference: [1] Patent: US2012/22043, 2012, A1, . Location in patent: Page/Page column 35
  • 2
  • [ 29274-22-4 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: US2012/22043, 2012, A1,
  • 3
  • [ 1224944-43-7 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: US2012/22043, 2012, A1,
  • 4
  • [ 67-56-1 ]
  • [ 1224944-47-1 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: WO2010/51549, 2010, A1, . Location in patent: Page/Page column 81
  • 5
  • [ 1224944-44-8 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: US2012/22043, 2012, A1,
  • 6
  • [ 29274-22-4 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: CN106336413, 2017, A,
  • 7
  • [ 1224944-45-9 ]
  • [ 1224944-51-7 ]
Reference: [1] Patent: US2012/22043, 2012, A1,
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