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[ CAS No. 3663-80-7 ] {[proInfo.proName]}

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Chemical Structure| 3663-80-7
Chemical Structure| 3663-80-7
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Product Details of [ 3663-80-7 ]

CAS No. :3663-80-7 MDL No. :MFCD00084888
Formula : C9H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HMBHAQMOBKLWRX-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :2735450
Synonyms :

Calculated chemistry of [ 3663-80-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.89
TPSA : 55.76 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.38 mg/ml ; 0.00768 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.2 mg/ml ; 0.00668 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.84 mg/ml ; 0.0269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 3663-80-7 ]

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 [ 3663-80-7 ]

* 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 [ 3663-80-7 ]
  • Downstream synthetic route of [ 3663-80-7 ]

[ 3663-80-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 3663-82-9 ]
  • [ 3663-80-7 ]
YieldReaction ConditionsOperation in experiment
92.5% With potassium permanganate; potassium hydroxide In water at 0℃; The compound b was weighed and dissolved in KOH aqueous solution (0.3n, 1.3 equiv). KMnO4 (2.0 equiv) was slowly added at 0 ° C. The mixture was stirred for about 10 min at low temperature and stirred overnight at room temperature. The organic phase was extracted with dichloromethane and the organic phase was washed with water and the organic phase was dried and concentrated to give a white solid, which was obtained as a mixture of the compound c. The product was purified by flash chromatography on silica gel, , Yield 92.5percent.
Reference: [1] Patent: CN105985328, 2016, A, . Location in patent: Paragraph 0063; 0071; 0072
  • 2
  • [ 3663-79-4 ]
  • [ 3663-80-7 ]
YieldReaction ConditionsOperation in experiment
91% With water; lithium hydroxide In tetrahydrofuran for 3 h; General procedure: Methyl 1,4-benzodioxan-2-carboxylate (±)-17a was dissolved in   THF/   H2O (1:1 ratio) after which   lithium hydroxide was added. The reaction was stirred for 3 h until hydrolysis was complete. Next, THF was evaporated and the residue acidified with 10percent HCl. DCM was used for extraction. The organic layers were dried in vacuo to give   (±)-1,4-benzodioxan-2-carboxylic acid 1 in 91percent yield as a white solid; mp 117–119 °C; [lit.23b 125.4]; 1H NMR: δ 4.44 (d, J = 4.8 Hz, 2H), 4.90 (t, J = 3.7, 7.6 Hz, 1H), 6.88–6.97 (m, 3H), 6.99–7.02 (m, 1H); 13C NMR: δ 64.63, 71.61, 117.34, 122.38, 141.97, 142.87 173.59; HRMS (ESI) Calcd for C9H8NaO4 (M+Na): 203.0320. Found: 203.0317.
Reference: [1] Tetrahedron Asymmetry, 2012, vol. 23, # 22-23, p. 1615 - 1623
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 7, p. 1766 - 1770
  • 3
  • [ 1008-92-0 ]
  • [ 3663-80-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1988 - 1996
  • 4
  • [ 120-80-9 ]
  • [ 3663-80-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1988 - 1996
  • 5
  • [ 4739-94-0 ]
  • [ 3663-80-7 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 5373
  • 6
  • [ 533-58-4 ]
  • [ 3663-80-7 ]
Reference: [1] Patent: CN105985328, 2016, A,
  • 7
  • [ 623-73-4 ]
  • [ 274-09-9 ]
  • [ 3663-80-7 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 2136,2138
  • 8
  • [ 64-17-5 ]
  • [ 3663-80-7 ]
  • [ 4739-94-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 20, p. 6048 - 6058
[2] Chemical and Pharmaceutical Bulletin, 2014, vol. 62, # 11, p. 1110 - 1118
[3] Patent: CN103304546, 2016, B, . Location in patent: Paragraph 0036-0038
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