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[ CAS No. 7734-80-7 ] {[proInfo.proName]}

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Chemical Structure| 7734-80-7
Chemical Structure| 7734-80-7
Structure of 7734-80-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7734-80-7 ]

CAS No. :7734-80-7 MDL No. :MFCD06203567
Formula : C10H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GEFDYGOYVXEKBE-UHFFFAOYSA-N
M.W : 190.15 Pubchem ID :6430515
Synonyms :

Calculated chemistry of [ 7734-80-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 67.51 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.65 mg/ml ; 0.00869 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.27 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.196 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 7734-80-7 ]

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 [ 7734-80-7 ]

* 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 [ 7734-80-7 ]
  • Downstream synthetic route of [ 7734-80-7 ]

[ 7734-80-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 51690-26-7 ]
  • [ 7734-80-7 ]
YieldReaction ConditionsOperation in experiment
50% With hydrogenchloride; sodium chlorite In dimethyl sulfoxide at 15 - 80℃; for 0.75 h; A mixture of 6-methyl coumarin (25 g, 0.156 mol) and chlorobenzene (25 ml) were added dropwise to a solution of 62.5percent sulfuric acid (152 ml) (35 g, 0.4026 mol) was added dropwise, and 62.5percent sulfuric acid (20 ml) was added dropwise. The reaction was carried out at 80-90 ° C for 1 h. After completion of the reaction, the system was cooled to room temperature and water (150 ml) was added. 25percent aqueous ammonia (43 ml) was added dropwise to the ice bath and then EtOAc (50 ml) and butanone (100 ml) were added, (2 x 20 ml), the organic layer was combined and the ketone was removed by steaming. To the system was added DMSO (15 ml), HCl (10 ml) and the residue was added to the reaction mixture. (8 ml) and 25percent sodium chlorite (55 ml) was added dropwise at 15-40 ° C. The mixture was stirred at this temperature for 30 min and stirred at 74-80 ° C for 15 min. After completion of the reaction, the mixture was cooled to room temperature and the organic layer was separated. Water (125 ml) was added to the organic layer, 25percent aqueous ammonia (20 ml) was added dropwise at 30-40 ° C, the pH of the solution reached 10, and the aqueous layer was separated. To the aqueous layer was added DMSO (70 ml), HCl (16 ml) was added dropwise at 30-40 ° C and the temperature was raised to 65-75 ° C by adding HCl (15 ml) dropwise. The mixture was stirred at the same temperature for 30 min, To give 14.8 g of a yellow solid in 50percent yield.
Reference: [1] Patent: CN103183606, 2016, B, . Location in patent: Paragraph 0039-0041
  • 2
  • [ 92-48-8 ]
  • [ 7734-80-7 ]
YieldReaction ConditionsOperation in experiment
4% With manganese(IV) oxide; sulfuric acid; chlorobenzene In water at 85℃; for 0.5 h; Preparation of Compound 45, 2-oxo-2H-chromene-6-carboxylic acid
[0065] Water (0.65 mL) was added to 62.5percent H2SO4(3.05 mL), followed by 6- methylcoumarin (0.500 g, 3.12 mmol), and chlorobenzene (0.5 mL). The reaction mixture was heated to 85 °C and then manganese(IV) oxide (0.800 g, 9.20 mmol) was added portion-wise, followed by 62.5percent H2SO4 (0.4 mL). The reaction mixture was stirred for 30 min at 85 °C, cooled to rt, added water (2.9 mL), followed by NH3(aq) (25percent, 0.85 mL) dropwise. Next EtOAc (8 mL) was added and the aqueous layer was removed and extracted with a small amount of EtOAc, and the combined organic layers were washed with a small amount of water. To the organic phase was added DMSO (0.3 mL), followed by 25percent NH3(aq) (0.2 mL) dropwise. The reaction mixture was heated to 30-40 °C, and then sodium chlorite (80percent, solution of 25percent in water, 1 .125 mL, 3.12 mmol) was added dropwise. The rxn mix was stirred at 40 °C for 1 hr, then 25percent NH3(aq) (0.27 mL) was added, and the phases were separated. To the aqueous layer was added MeOH (1 .5 mL), HCI (0.1 mL), and then heated to 30 °C before sodium sulfite (0.039 g, 3.1 mmol) was added. The reaction mixture was stirred at 30 °C for 25 min, and then heated to 45 °C before HCI (0.5 mL) was added dropwise. The rxn mixture was then cooled in an ice bath, and the resulting solid collected by filtration, washed with water and dried to afford the title compound (25 mg, 4percent) as a dull orange solid. 1H NMR (500 MHz, DMSO) δ 13.23 (br s, 1 H), 8.36 (d, J = 2.1 Hz, 1 H), 8.20 (d, J = 9.4 Hz, 1 H), 8.12 (dd, J = 8.6, 2.1 Hz, 1 H), 7.49 (d, J = 8.7 Hz, 1 H), 6.59 (d, J = 9.6 Hz, 1 H). HRMS (ESI+): calcd for C10H7O4 (M + H)+, 191 .0339; found 191 .0341 .
Reference: [1] Patent: WO2015/49535, 2015, A1, . Location in patent: Paragraph 0065
[2] Patent: EP1988085, 2008, A1, . Location in patent: Page/Page column 21-22
[3] Patent: EP1988085, 2008, A1, . Location in patent: Page/Page column 22
[4] Patent: CN103183606, 2016, B,
  • 3
  • [ 1310535-74-0 ]
  • [ 7734-80-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 79, # 23, p. 11431 - 11439
  • 4
  • [ 617-48-1 ]
  • [ 99-96-7 ]
  • [ 7734-80-7 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 253,257
  • 5
  • [ 50396-61-7 ]
  • [ 7734-80-7 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 3387
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