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[ CAS No. 103030-10-0 ] {[proInfo.proName]}

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Chemical Structure| 103030-10-0
Chemical Structure| 103030-10-0
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Product Details of [ 103030-10-0 ]

CAS No. :103030-10-0 MDL No. :MFCD00612499
Formula : C10H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BKMLLFWFPNUDNF-UHFFFAOYSA-N
M.W : 205.17 Pubchem ID :1946733
Synonyms :

Calculated chemistry of [ 103030-10-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.44
TPSA : 72.47 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.75 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 4.44 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.283 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 103030-10-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103030-10-0 ]

* 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 [ 103030-10-0 ]
  • Downstream synthetic route of [ 103030-10-0 ]

[ 103030-10-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 103030-10-0 ]
  • [ 25128-35-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 338,340
  • 2
  • [ 67-56-1 ]
  • [ 25128-35-2 ]
  • [ 103030-10-0 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 23, p. 4223 - 4233
[2] Helvetica Chimica Acta, 1927, vol. 10, p. 928,933
[3] Patent: WO2007/28789, 2007, A1, . Location in patent: Page/Page column 31
  • 3
  • [ 25128-35-2 ]
  • [ 103030-10-0 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2637,2642
[2] Gazzetta Chimica Italiana, 1953, vol. 83, p. 155,161
[3] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 338,340
  • 4
  • [ 63016-87-5 ]
  • [ 103030-10-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 338,340
[2] European Journal of Medicinal Chemistry, 2013, vol. 69, p. 537 - 553
[3] Patent: WO2014/47437, 2014, A1, . Location in patent: Page/Page column 69
  • 5
  • [ 134-20-3 ]
  • [ 103030-10-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 338,340
[2] European Journal of Medicinal Chemistry, 2013, vol. 69, p. 537 - 553
[3] Patent: WO2014/47437, 2014, A1,
  • 6
  • [ 25128-35-2 ]
  • [ 74-88-4 ]
  • [ 103030-10-0 ]
Reference: [1] Helvetica Chimica Acta, 1927, vol. 10, p. 928,933
  • 7
  • [ 103030-10-0 ]
  • [ 253120-47-7 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With sodium hydroxide; dihydrogen peroxide In water at 20℃; for 0.25 h;
Step 1: 2-amino-3-(methoxycarbonyl)benzoic acidTo a solution (0.4 M) of 2,3-dioxoindoline-7-carboxylic acid (1 eq.) in MeOH, HCl gas was bubbled and the reaction mixture was stirred at 800C for 2 h. After evaporation of the solvent, the resulting residue was diluted with CHCI3, washed with aqueous NaHC?3 (saturated solution), brine and dried. Evaporation of the solvent afforded a crude (MS (ES+) m/z 206 (M+H)+) that was dissolved in H2O2 (10percent). To the resulting solution (0.2 M) was added an equal volume of aqueous NaOH (2.5percent solution) and the reaction mixture was stirred at RT for 15 min. The reaction mixture was acidified with cone. HCl and the resulting precipitate was filtered off and washed with water to afford (88percent) the title compound as white powder. 1H NMR (400 MHz, DMSO-ds, 300K) ? 3.82 (s, 3H), 6.60 (t, IH, J 7.4), 8.04 (m, 3H), 12.94 (bs, IH); MS (ES+) m/z 196 (M+H)+.
Reference: [1] Synthetic Communications, 1999, vol. 29, # 23, p. 4223 - 4233
[2] Patent: WO2007/28789, 2007, A1, . Location in patent: Page/Page column 31
  • 8
  • [ 103030-10-0 ]
  • [ 380427-39-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1302 - 1306
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