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[ CAS No. 55279-30-6 ] {[proInfo.proName]}

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Chemical Structure| 55279-30-6
Chemical Structure| 55279-30-6
Structure of 55279-30-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55279-30-6 ]

CAS No. :55279-30-6 MDL No. :MFCD02082535
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XLQIGLBALJNHKR-UHFFFAOYSA-N
M.W :152.15 Pubchem ID :1488824
Synonyms :

Calculated chemistry of [ 55279-30-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.92
TPSA : 65.21 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 5.78 mg/ml ; 0.038 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 4.57 mg/ml ; 0.03 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 2.87 mg/ml ; 0.0188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 55279-30-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55279-30-6 ]

* 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 [ 55279-30-6 ]
  • Downstream synthetic route of [ 55279-30-6 ]

[ 55279-30-6 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 55279-30-6 ]
  • [ 64188-97-2 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 547,553
  • 2
  • [ 67-56-1 ]
  • [ 7579-20-6 ]
  • [ 55279-30-6 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: at 80℃; for 72 h;
Stage #2: With sodium carbonate In water
Description 1 (3. 55 g,25. 7 mmol),H2SO4 (2. 5 ml) and methanol(50 ml) were heated at 80 C for 3 days. The methanol was evaporated, the residue diluted with water(75 ml) and heated to 80 C. Solid sodium carbonate was added until effervescence ceased. The mixture was cooled and extracted with dichloromethane (2 x 100 ml). The combined organic layers were dried overMgS04 and concentrated to give the title compound as a beige solid (2.36 g,60 percent). 'H NMR (500 MHz, DMSO) 5 8.24 (1H, s), 7.74 (1H, d, J5. 3), 7.46 (1H, d, J5.2), 6.67 (2H, brs), 3.83 (3H, s). M/z (ES+) 153 (M+H+).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1359 - 1362
[2] Patent: WO2005/49613, 2005, A1, . Location in patent: Page/Page column 38
[3] Patent: WO2008/74749, 2008, A1, . Location in patent: Page/Page column 62-63
[4] Chemical Communications, 2016, vol. 52, # 59, p. 9283 - 9286
  • 3
  • [ 103698-10-8 ]
  • [ 55279-30-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 1, p. 99 - 104
[2] Journal of Heterocyclic Chemistry, 2011, vol. 48, # 6, p. 1383 - 1387
  • 4
  • [ 7579-20-6 ]
  • [ 55279-30-6 ]
Reference: [1] Patent: US6277871, 2001, B1,
  • 5
  • [ 7579-20-6 ]
  • [ 18107-18-1 ]
  • [ 55279-30-6 ]
Reference: [1] Patent: WO2008/130021, 2008, A2, . Location in patent: Page/Page column 394
  • 6
  • [ 67-56-1 ]
  • [ 4664-01-1 ]
  • [ 1356116-51-2 ]
  • [ 1356116-53-4 ]
  • [ 55279-30-6 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 3, p. 946 - 949
  • 7
  • [ 2459-09-8 ]
  • [ 55279-30-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2011, vol. 48, # 6, p. 1383 - 1387
  • 8
  • [ 462-08-8 ]
  • [ 55279-30-6 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 9
  • [ 56700-70-0 ]
  • [ 55279-30-6 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 10
  • [ 179024-65-8 ]
  • [ 55279-30-6 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 11
  • [ 55279-30-6 ]
  • [ 10128-72-0 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 547,553
  • 12
  • [ 55279-30-6 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 13
  • [ 55279-30-6 ]
  • [ 188677-49-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 19, p. 8955 - 8966
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1359 - 1362
  • 14
  • [ 55279-30-6 ]
  • [ 188677-49-8 ]
Reference: [1] Patent: US6277871, 2001, B1,
  • 15
  • [ 55279-30-6 ]
  • [ 883107-62-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2, . Location in patent: Page/Page column 394-395
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