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[ CAS No. 3757-53-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3757-53-7
Chemical Structure| 3757-53-7
Chemical Structure| 3757-53-7
Structure of 3757-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3757-53-7 ]

CAS No. :3757-53-7 MDL No. :MFCD03011381
Formula : C6H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UFYABCWJPZTWHA-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :12909452
Synonyms :

Calculated chemistry of [ 3757-53-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.72
TPSA : 53.09 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 3.35 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 2.66 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 5.92 mg/ml ; 0.0473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 3757-53-7 ]

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 [ 3757-53-7 ]

* 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 [ 3757-53-7 ]
  • Downstream synthetic route of [ 3757-53-7 ]

[ 3757-53-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 3284-51-3 ]
  • [ 3757-53-7 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide; ethanol; water In 1,4-dioxane for 3 h; Heating / reflux A solution of S-methyl-lH-pyrrole^-carboxylic acid ethyl ester (400 mg, 2.61 mmol), prepared as described in Curran, T.; Keaney, M.; J.Org.Chem., 61 (25), 1996, 9068-9069, and sodium hydroxide (520 mg, 13 mmol) in dioxane/water/ethanol (10 EPO <DP n="59"/>mL/1 mL/2 mL) was refluxed for 3h. The solvent was removed and the crude was partitioned between water and DCM. IN HCl was added to adjust the pH to 1 and the phases were separated. The organic layer was dried over sodium sulphate and evaporated under vacuum to give a solid that was used for the next step without further purification.Yield: quantitative; LCMS (RT): 2.51 min (Method D); MS (ES+) gave m/z: 126.03
Reference: [1] Patent: WO2006/123257, 2006, A2, . Location in patent: Page/Page column 57-58
[2] Tetrahedron Letters, 2003, vol. 44, # 1, p. 61 - 63
[3] Chemistry - A European Journal, 2017, vol. 23, # 14, p. 3300 - 3320
[4] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 5, p. 553 - 557
[5] Annali di Chimica (Rome, Italy), 1956, vol. 46, p. 847,854
[6] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5118 - 5129
[7] Patent: WO2015/28095, 2015, A1, . Location in patent: Paragraph 00196
[8] Patent: US2016/297830, 2016, A1, . Location in patent: Paragraph 0272-0273
  • 2
  • [ 689-89-4 ]
  • [ 3757-53-7 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 13, p. 1327 - 1330
  • 3
  • [ 82698-67-7 ]
  • [ 3757-53-7 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 13, p. 1327 - 1330
  • 4
  • [ 821-10-3 ]
  • [ 1068-90-2 ]
  • [ 3757-53-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 14, p. 6911 - 6923
  • 5
  • [ 625-84-3 ]
  • [ 3757-53-7 ]
Reference: [1] Angewandte Chemie, 1992, vol. 104, # 6, p. 748 - 749
  • 6
  • [ 82698-69-9 ]
  • [ 3757-53-7 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 13, p. 1327 - 1330
  • 7
  • [ 1068-90-2 ]
  • [ 3757-53-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5118 - 5129
  • 8
  • [ 186581-53-3 ]
  • [ 3757-53-7 ]
  • [ 1194-97-4 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1956, vol. 46, p. 847,854
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