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[ CAS No. 697739-12-1 ] {[proInfo.proName]}

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Chemical Structure| 697739-12-1
Chemical Structure| 697739-12-1
Structure of 697739-12-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 697739-12-1 ]

CAS No. :697739-12-1 MDL No. :MFCD20921983
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IZZCPMXJHNYFKD-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :69160068
Synonyms :

Calculated chemistry of [ 697739-12-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.28
TPSA : 43.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.477 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.462 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.513 mg/ml ; 0.0027 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 697739-12-1 ]

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 [ 697739-12-1 ]

* 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 [ 697739-12-1 ]
  • Downstream synthetic route of [ 697739-12-1 ]

[ 697739-12-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 697739-12-1 ]
  • [ 697739-13-2 ]
YieldReaction ConditionsOperation in experiment
42% With potassium hydroxide In methanol for 0.5 h; Heating / reflux Description 36 (8.67 g, 45.6 mmol) and KOH [1. OM in methanol] (91.2 ml, 91.2 mmol) were mixed together and heated to reflux for 30 minutes when HPLC indicated the reaction was complete. The mixture was cooled and evaporated to dryness. Water (50 ml) was then added, and the mixture acidified with 2N HC1 to give a yellow precipitate. The precipitate was filtered and washed successively with water, ethanol, and diethyl ether to give the title compound (3.1 g, 42percent) as a yellow solid
Reference: [1] Patent: WO2004/46133, 2004, A1, . Location in patent: Page 32
[2] Patent: WO2005/28445, 2005, A2, . Location in patent: Page/Page column 28
  • 2
  • [ 64-18-6 ]
  • [ 697739-11-0 ]
  • [ 697739-12-1 ]
Reference: [1] Patent: WO2013/102142, 2013, A1, . Location in patent: Paragraph 0143
[2] Patent: US2015/344483, 2015, A1, . Location in patent: Paragraph 0476; 0478
  • 3
  • [ 64-18-6 ]
  • [ 697739-11-0 ]
  • [ 108-24-7 ]
  • [ 697739-12-1 ]
YieldReaction ConditionsOperation in experiment
56%
Stage #1: at 60℃; for 2 h;
Stage #2: at 20 - 35℃; for 4 h;
Acetic anhydride (38. 21 ml, 405 mmol) and formic acid (15.28 ml, 405 mmol) were mixed together at 60 °C for 2 hours then allowed to cool to room temperature. To this mixture was added Description 35 (17.55 g, 81 mmol), and the resulting mixture stirred at room temperature for 1 hour, then heated at 35 °C for 3 hours. The mixture was cooled to 5 °C and neutralised with 0.88 ammonia solution and then extracted with dichloromethane (3 x). The combined dichloromethane layers were washed with water, saturated NACI, dried over NA2S04, filtered and evaporated. The residue was purified by column chromatography on silica eluting with 2percent MEOH in DCM + 0.5percent NH40H to give the title compound (8.67 g, 56percent).
Reference: [1] Patent: WO2004/46133, 2004, A1, . Location in patent: Page 32
  • 4
  • [ 697739-11-0 ]
  • [ 697739-12-1 ]
Reference: [1] Patent: WO2013/102145, 2013, A1, . Location in patent: Paragraph 0250
  • 5
  • [ 614-18-6 ]
  • [ 697739-12-1 ]
Reference: [1] Patent: US2015/344483, 2015, A1,
[2] Patent: WO2013/102142, 2013, A1,
  • 6
  • [ 14906-63-9 ]
  • [ 697739-12-1 ]
Reference: [1] Patent: US2015/344483, 2015, A1,
[2] Patent: WO2013/102142, 2013, A1,
  • 7
  • [ 75358-90-6 ]
  • [ 697739-12-1 ]
Reference: [1] Patent: US2015/344483, 2015, A1,
[2] Patent: WO2013/102142, 2013, A1,
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