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[ CAS No. 121432-12-0 ] {[proInfo.proName]}

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Chemical Structure| 121432-12-0
Chemical Structure| 121432-12-0
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Product Details of [ 121432-12-0 ]

CAS No. :121432-12-0 MDL No. :MFCD00144774
Formula : C5H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JGJDORZNOSWWDS-UHFFFAOYSA-N
M.W : 127.10 Pubchem ID :2724619
Synonyms :

Calculated chemistry of [ 121432-12-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.78
TPSA : 52.33 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : 0.67
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) : -1.23
Solubility : 7.4 mg/ml ; 0.0582 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 8.21 mg/ml ; 0.0646 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 6.76 mg/ml ; 0.0532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 121432-12-0 ]

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 [ 121432-12-0 ]

* 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 [ 121432-12-0 ]
  • Downstream synthetic route of [ 121432-12-0 ]

[ 121432-12-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 121432-12-0 ]
  • [ 127232-41-1 ]
Reference: [1] Journal of medicinal chemistry, 1998, vol. 41, # 26, p. 5265 - 5271
  • 2
  • [ 924-44-7 ]
  • [ 38622-91-2 ]
  • [ 121432-12-0 ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate In methanol; toluene for 7 h; Heating / reflux To a solution of glyoxylic acid ethyl ester (50percent w/w in toluene) (4 mL, 2 mmol) and Tosmic (3.86 g, 2 mmol) in MeOH (60 mL) was added K2CO3 (5.6 g, 4 mmol) and the mixture was stirred at reflux for 7h. The solvent was then evaporated and 100 mL of water was added. This solution was saturated with sodium chloride and extracted with diethyl ether. The organic layer was washed with brine, dried (MgSO4) filtered and concentrated to give 1.58 g (60percent) of oxazole-5-carboxylic acid methyl ester as white solid. m.p. = 35-500C.
Reference: [1] Patent: WO2007/131953, 2007, A1, . Location in patent: Page/Page column 10
  • 3
  • [ 67-56-1 ]
  • [ 924-44-7 ]
  • [ 38622-91-2 ]
  • [ 121432-12-0 ]
  • [ 118994-89-1 ]
Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 3, p. 368 - 376
  • 4
  • [ 67-56-1 ]
  • [ 924-44-7 ]
  • [ 38622-91-2 ]
  • [ 121432-12-0 ]
  • [ 118994-89-1 ]
Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 3, p. 368 - 376
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