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[ CAS No. 90905-32-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90905-32-1
Chemical Structure| 90905-32-1
Chemical Structure| 90905-32-1
Structure of 90905-32-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90905-32-1 ]

CAS No. :90905-32-1 MDL No. :MFCD03446732
Formula : C6H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MERUNNHMVZFFRE-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :3151866
Synonyms :

Calculated chemistry of [ 90905-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.91
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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.99
Solubility : 14.2 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 33.6 mg/ml ; 0.243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.76 mg/ml ; 0.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 90905-32-1 ]

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 [ 90905-32-1 ]

* 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 [ 90905-32-1 ]
  • Downstream synthetic route of [ 90905-32-1 ]

[ 90905-32-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 52328-05-9 ]
  • [ 90905-32-1 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 5, p. 1771 - 1779
  • 2
  • [ 79-08-3 ]
  • [ 68-12-2 ]
  • [ 90905-32-1 ]
YieldReaction ConditionsOperation in experiment
10 g
Stage #1: at 0 - 105℃; for 8 h;
Stage #2: With potassium hydrogencarbonate In Isopropyl acetate at 23℃; for 48 h;
(A) To a solution of 2-bromoacetic acid (40 g, 289.55 mmol, 1 eq) in DMF (125 ml) was added POCI3(106 ml) dropwise at 0°C and the RM was stirred at 105°C for 8 h. The RM was quenched with EtCH(160 ml) dropwise at 0°C, followed by THF (800 ml). The RM was stirred at 0°C for 2 h. The precipitatedcrystals were filtered off, washed with (20percent EtOH-THF) and dried under vacuum.(B) To a solution of methyl carbamimidate sulfate (10 g, 81.3 mmol, 1 eq) and the product from step (A)(41.30 g, 162.6 mmol, 2 eq) in ‘PrOAc (200 ml) was added a solution of KHCO3 (24.39 g, 243.9 mmol, 3eq) in water (100 ml) in one portion at RT. The RM was stirred at RT for 48 h. It was diluted with water (100 ml) and the aq. layer was extracted with EtOAc (3x 100 ml). The organics were dried (Na2SO4) and concentrated to afford 2-methoxypyrimidine-5-carbaldehyde (10 g, 88percent; over 2 steps).
Reference: [1] Patent: WO2015/158427, 2015, A1, . Location in patent: Page/Page column 133
  • 3
  • [ 5329-33-9 ]
  • [ 79-08-3 ]
  • [ 68-12-2 ]
  • [ 90905-32-1 ]
Reference: [1] Journal of medicinal chemistry, 2004, vol. 47, # 20, p. 4829 - 4837
  • 4
  • [ 2440-60-0 ]
  • [ 90905-32-1 ]
Reference: [1] Synlett, 2000, # 8, p. 1172 - 1174
  • 5
  • [ 2009-81-6 ]
  • [ 29427-58-5 ]
  • [ 90905-32-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 5, p. 1281 - 1285
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