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[ CAS No. 118994-90-4 ] {[proInfo.proName]}

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Chemical Structure| 118994-90-4
Chemical Structure| 118994-90-4
Structure of 118994-90-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118994-90-4 ]

CAS No. :118994-90-4 MDL No. :MFCD04114931
Formula : C4H3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QCGMEWVZBGQOFN-UHFFFAOYSA-N
M.W : 113.07 Pubchem ID :16340557
Synonyms :

Calculated chemistry of [ 118994-90-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.46
TPSA : 63.33 ?2

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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : 0.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.06
Solubility : 9.77 mg/ml ; 0.0864 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 9.22 mg/ml ; 0.0815 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 31.6 mg/ml ; 0.279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 118994-90-4 ]

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 [ 118994-90-4 ]

* 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 [ 118994-90-4 ]

[ 118994-90-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 118994-90-4 ]
  • [ 518048-03-8 ]
  • [ 1064707-05-6 ]
  • 2
  • [ 118994-89-1 ]
  • [ 118994-90-4 ]
YieldReaction ConditionsOperation in experiment
87.5% With lithium hydroxide monohydrate; water; at 25℃; for 6.5h;Large scale; An aqueous solution of lithium hydroxide monohydrate (124.5 kg of a solution preparedfrom 49.44 kg lithium hydroxide monohydrate dissolved in 319 kg water, 398 mol) was added to asolution of <strong>[118994-89-1]ethyl 5-oxazolecarboxylate</strong> (54 kg, 382.7 mol) in water (54 kg) maintaining the temperature below 25 C. The reaction was stirred for 6.5 h and then conc. aqueous HCI (64.8 kg) was added maintaining the temperature below 25 C, the crystallisation cooled to 5 C and held forh. The product was filtered off, washed with cold water (88 kg), then isopropanol (171 kg) anddried under vacuum at 50 C to give the title compound (37.88 kg, 87.S%).1H NMR (400 MHz, DMSO-d6) ppm 13.68 (br. 5., 1 H), 8.59 (5, 1 H), and 7.88 (5, 1 H).
87.5% With lithium hydroxide monohydrate; In water; at 25℃; for 6.5h;Large scale; An aqueous solution of lithium hydroxide monohydrate (124.5 kg of a solution prepared from 49.44 kg lithium hydroxide monohydrate dissolved in 319 kg water, 398 mol) was added to a solution of <strong>[118994-89-1]ethyl 5-oxazolecarboxylate</strong> (54 kg, 382.7 mol) in water (54 kg) maintaining the temperature below 25 C. The reaction was stirred for 6.5 h and then cone, aqueous HCI (64.8 kg) was added maintaining the temperature below 25 C, the crystallisation cooled to 5 C and held for 1 h. The product was filtered off, washed with cold water (88 kg), then isopropanol (171 kg) and dried under vacuum at 50 C to give the title compound (37.88 kg, 87.5%). (0437) *H NMR (400 MHz, DMSO-cfe) delta ppm 13.68 (br. s., 1 H), 8.59 (s, 1 H), and 7.88 (s, 1 H).
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