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[ CAS No. 4595-61-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4595-61-3
Chemical Structure| 4595-61-3
Chemical Structure| 4595-61-3
Structure of 4595-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4595-61-3 ]

CAS No. :4595-61-3 MDL No. :MFCD00856162
Formula : C5H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IIVUJUOJERNGQX-UHFFFAOYSA-N
M.W : 124.10 Pubchem ID :78346
Synonyms :

Calculated chemistry of [ 4595-61-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.99
TPSA : 63.08 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.87
Solubility : 16.9 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (Ali) : -0.6
Solubility : 31.5 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 12.9 mg/ml ; 0.104 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4595-61-3 ]

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 [ 4595-61-3 ]

* 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 [ 4595-61-3 ]
  • Downstream synthetic route of [ 4595-61-3 ]

[ 4595-61-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 40929-50-8 ]
  • [ 4595-61-3 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: at 20℃; for 0.1 h;
Stage #2: With hydrogenchloride In water
Pyrimidine-5-carboxylic acid 19.50 ml (149 mmol) ethyl pyrimidine-5-carboxylate are shaken in 40 ml of 4 molar sodium hydroxide solution for 0.1 hours at ambient temperature, then 40 ml of 4 molar hydrochloric acid solution are added. The precipitate formed is suction filtered, washed with petroleum ether and dried. Yield: 14.80 g (80percent of theoretical)
Reference: [1] Patent: US2007/259855, 2007, A1, . Location in patent: Page/Page column 17-18
  • 2
  • [ 4595-59-9 ]
  • [ 124-38-9 ]
  • [ 4595-61-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 20, p. 2595 - 2598
[2] Patent: WO2010/102218, 2010, A1, . Location in patent: Page/Page column 27
[3] European Journal of Medicinal Chemistry, 2014, vol. 84, p. 404 - 416
  • 3
  • [ 34253-01-5 ]
  • [ 4595-61-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 15, p. 1723 - 1727
  • 4
  • [ 51940-64-8 ]
  • [ 4595-61-3 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 829,833,835
  • 5
  • [ 28485-17-8 ]
  • [ 4595-61-3 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 829,833,835
  • 6
  • [ 2036-41-1 ]
  • [ 4595-61-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
  • 7
  • [ 17758-52-0 ]
  • [ 4595-61-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
  • 8
  • [ 51957-32-5 ]
  • [ 4595-61-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
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