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[ CAS No. 60561-50-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60561-50-4
Chemical Structure| 60561-50-4
Chemical Structure| 60561-50-4
Structure of 60561-50-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60561-50-4 ]

CAS No. :60561-50-4 MDL No. :MFCD12198887
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDUBLLCAMMIGFH-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :12420762
Synonyms :

Calculated chemistry of [ 60561-50-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.9
TPSA : 52.08 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 14.9 mg/ml ; 0.0982 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 32.1 mg/ml ; 0.211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.16 mg/ml ; 0.00766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 60561-50-4 ]

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 [ 60561-50-4 ]

* 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 [ 60561-50-4 ]

[ 60561-50-4 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 60561-50-4 ]
  • 2-methoxy-2-(2-pyrimidyl)thioacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Using <strong>[60561-50-4]methyl 2-(2-pyrimidyl)acetate</strong> in the procedure of Example 6, the product is 2-methoxy-2-(2-pyrimidyl)thioacetamide.
  • 3
  • [ 59566-45-9 ]
  • [ 60561-50-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In methanol; A mixture of 2-(2-pyrimidyl)acetonitrile, concentrated sulfuric acid (two molar equivalents) and methanol is heated at reflux for 6 hours, then concentrated and basified with aqueous sodium carbonate solution. Extracting with chloroform, then concentrating and distilling the extracts under reduced pressure gives methyl 2-(2-pyrimidyl)acetate.
  • 4
  • [ 10269-01-9 ]
  • [ 60561-50-4 ]
  • methyl 6-(3-bromophenyl)imidazo[1,5-a]pyrimidine-8-carboxylate [ No CAS ]
  • 5
  • [ 60561-50-4 ]
  • methyl 6-(6-formyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxylate [ No CAS ]
  • 6
  • [ 60561-50-4 ]
  • 6-[8-(methoxycarbonyl)pyrrolo[1,2-a]pyrimidin-6-yl]-1,3-benzodioxole-5-carboxylic acid [ No CAS ]
  • 7
  • [ 107-20-0 ]
  • [ 60561-50-4 ]
  • methyl pyrrolo[1,2-a]pyrimidine-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; lithium bromide; In acetone; at 60.0℃; for 24.0h; To 6.2g <strong>[60561-50-4]methyl 2-pyrimidin-2-ylacetate</strong> (40.75mmol) in 250mL of acetone, were added successively 14.04g (167mmol) in powder form NaHCO3, 13.2mL (203.75mmol) chloroacetaldehyde and then 3.54g (40.75mmol) of lithium bromide. The batch was heated at 60 deg.C for 24 hours. Then, the reaction mixture was concentrated to dryness, dissolved in ethyl acetate, washed with water, dried over MgSO4, filtered, and then concentrated to dryness. The solid thus obtained is then purified by silica gel chromatography (AcOEt). To give the desired product as an oily substance.
With sodium hydrogencarbonate; lithium bromide; In acetone; at 60.0℃; for 24.0h; Step A: Methyl pyrrolo[1,2-a]pyrimidine-8-carboxylate (0122) To a solution of 6.2 g of <strong>[60561-50-4]methyl 2-pyrimidin-2-ylacetate</strong> (40.75 mmol) in 250 mL of acetone there are successively added 14.04 g (167 mmol) of NaHCO3 in the form of a powder, 13.2 mL (203.75 mmol) of chloroacetaldehyde and then 3.54 g (40.75 mmol) of lithium bromide. The batch is heated at 60 C. for 24 hours. The reaction mixture is then concentrated to dryness, taken up in ethyl acetate, washed with water, dried over MgSO4, filtered and then concentrated to dryness. The solid thereby obtained is then purified by chromatography over silica gel (AcOEt). The expected product is obtained in the form of an oil. (0123) Mass spectrum: (0124) Empirical formula: C8H8N2O2 (0125) LC/MS: m/z=[M+H]+=177
  • 8
  • [ 54198-88-8 ]
  • [ 60561-50-4 ]
  • 9
  • [ 42839-09-8 ]
  • [ 60561-50-4 ]
  • 10
  • [ 60561-50-4 ]
  • methyl (2S,5R)-2-fluoro-6-(4-methoxyphenyl)-2-(pyrimidin-2-yl)hexa-4,5-dienoate [ No CAS ]
  • C18H17FN2O3 [ No CAS ]
  • 11
  • [ 60561-50-4 ]
  • methyl 2-fluoro-2-(pyrimidin-2-yl)acetate [ No CAS ]
  • 12
  • [ 60561-50-4 ]
  • pyrrolo[1,2-a]pyrimidine-8-carboxylic acid [ No CAS ]
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