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[ CAS No. 56172-36-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56172-36-2
Chemical Structure| 56172-36-2
Chemical Structure| 56172-36-2
Structure of 56172-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56172-36-2 ]

CAS No. :56172-36-2 MDL No. :MFCD11101014
Formula : C9H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SDFAGAYNULBGAX-UHFFFAOYSA-N
M.W : 178.14 Pubchem ID :12208972
Synonyms :

Calculated chemistry of [ 56172-36-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.2
TPSA : 70.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.37 mg/ml ; 0.00208 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.123 mg/ml ; 0.000688 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.47 mg/ml ; 0.00826 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 56172-36-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56172-36-2 ]

* 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 [ 56172-36-2 ]
  • Downstream synthetic route of [ 56172-36-2 ]

[ 56172-36-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 10242-08-7 ]
  • [ 56172-36-2 ]
YieldReaction ConditionsOperation in experiment
100% With boron tribromide In dichloromethane at -78 - 20℃; for 4 h; Step 1:
Preparation of 2-carboxy-5-hydroxybenzofuran.
2-Carboxy-5-methoxybenzofuran (1.0 g, 5.2 mmol) was dissolved in anhydrous dichloromethane (25 ml) and cooled to -78° C. A 1 M solution of borontribromide (15.6 ml) in dichloromethane was added slowly.
The reaction mixture was allowed to warm to ambient temperature under an atmosphere of nitrogen, and stirred 4 hours.
The solution was quenched with aqueous ammonium chloride (20 ml) and extracted with ethyl acetate.
The aqueous layer was washed with water and dried over sodium sulfate. 0.9 g (100percent) of crude product was obtained. 1H NMR(CD3OD) δ=6.84 (dd, 1H), 6.95 (d, 1H), 7.17 (s, 1H), 7.32 (d, 1H).
Reference: [1] Patent: US2005/26969, 2005, A1, . Location in patent: Page/Page column 12
[2] Patent: WO2008/157270, 2008, A1, . Location in patent: Page/Page column 74-75
  • 2
  • [ 50551-56-9 ]
  • [ 56172-36-2 ]
YieldReaction ConditionsOperation in experiment
70% With boron tribromide In dichloromethane at -40 - 20℃; for 1 h; A solution of 5-methoxybenzofuran-2-carboxylic acid ethyl ester (5.506 g, 25 mmol) in anhydrous CH2Cl2 (15 mL) was cooled to -40 0C under N2 atmosphere. BBr3 (1.0 M in CH2Cl2, 27 mL) was added over 1 h using dropping funnel. The reaction mixture was allowed to warm to room temperature. After over-night, the reaction mixture was cooled in an ice-bath and quenched with brine (100 mL) and extracted with ethyl acetate (3 x 100 mL), dried (Na2SO4) and concentrated. Finally dried under high vacuum to furnish 3.11 g (70percent) of the desired product 2.1H NMR (DMSO-d6, 300 MHz): δ 13.3 (s, IH), 7.48 (m, 2H), 7.02 (s, IH), 6.94 (m, IH); LCMS (m/z): 179 (MH+).
Reference: [1] Patent: WO2009/65131, 2009, A1, . Location in patent: Page/Page column 114
[2] Patent: WO2011/159781, 2011, A2, . Location in patent: Page/Page column 67-68
  • 3
  • [ 782503-80-4 ]
  • [ 56172-36-2 ]
  • [ 3450-80-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 21, p. 5611 - 5618
  • 4
  • [ 1751-24-2 ]
  • [ 1646-28-2 ]
  • [ 56172-36-2 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 1, p. 100 - 110
[2] Helvetica Chimica Acta, 1994, vol. 77, # 1, p. 100 - 110
  • 5
  • [ 93-02-7 ]
  • [ 56172-36-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 21, p. 5611 - 5618
  • 6
  • [ 782503-76-8 ]
  • [ 56172-36-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 21, p. 5611 - 5618
  • 7
  • [ 672-13-9 ]
  • [ 56172-36-2 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 1, p. 100 - 110
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