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[ CAS No. 20034-00-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20034-00-8
Chemical Structure| 20034-00-8
Chemical Structure| 20034-00-8
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Product Details of [ 20034-00-8 ]

CAS No. :20034-00-8 MDL No. :MFCD00462582
Formula : C8H7N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJLPIDVKNQXTKN-UHFFFAOYSA-N
M.W : 193.16 Pubchem ID :3744471
Synonyms :

Calculated chemistry of [ 20034-00-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.04
TPSA : 94.73 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : -0.58
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.14 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -2.48
Solubility : 0.633 mg/ml ; 0.00327 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.45 mg/ml ; 0.0075 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 20034-00-8 ]

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 [ 20034-00-8 ]

* 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 [ 20034-00-8 ]
  • Downstream synthetic route of [ 20034-00-8 ]

[ 20034-00-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-14-1 ]
  • [ 99-56-9 ]
  • [ 20034-00-8 ]
YieldReaction ConditionsOperation in experiment
87% at 130℃; for 3 h; General procedure: To a mixture of 1a–1c (10 mmol) with glycolic acid (2.28 g, 30 mmol) was added concentrated H3PO4(20 mL). The reaction mixture was refluxed at 130°C for 3 h, then quenched with 20percent NaOH. The respective solid product was collected by filtration.
Reference: [1] Russian Journal of General Chemistry, 2017, vol. 87, # 12, p. 3006 - 3016
[2] Bulletin of the Korean Chemical Society, 2013, vol. 34, # 4, p. 1272 - 1274
[3] Molecules, 2015, vol. 20, # 8, p. 15206 - 15223
[4] Journal of the American Chemical Society, 1952, vol. 74, p. 3689
[5] Journal of the American Chemical Society, 1957, vol. 79, p. 4391,4393
[6] Patent: US2004/209865, 2004, A1,
[7] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 933 - 936
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