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[ CAS No. 53662-85-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53662-85-4
Chemical Structure| 53662-85-4
Chemical Structure| 53662-85-4
Structure of 53662-85-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53662-85-4 ]

CAS No. :53662-85-4 MDL No. :MFCD06203928
Formula : C6H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HUTNCRJHLZDGPO-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :10678263
Synonyms :

Calculated chemistry of [ 53662-85-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.21
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.56
Solubility : 35.9 mg/ml ; 0.276 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 55.5 mg/ml ; 0.427 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.54
Solubility : 37.7 mg/ml ; 0.29 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 53662-85-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53662-85-4 ]

* 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 [ 53662-85-4 ]
  • Downstream synthetic route of [ 53662-85-4 ]

[ 53662-85-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 865-33-8 ]
  • [ 124391-75-9 ]
  • [ 53662-85-4 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5072 - 5075
  • 2
  • [ 67-56-1 ]
  • [ 89364-31-8 ]
  • [ 53662-85-4 ]
YieldReaction ConditionsOperation in experiment
67% for 18 h; Reflux To a solution of tetrahydro-3-furancarboxylic acid (20.00 g, 172 mmol) in MeOH (350 mL) was added sulfuric acid (27.54 mL, 517 mmol).
The reaction was heated to reflux for 18 h.
The reaction was then cooled to rt and concentrated.
The residue was partitioned between water (500 mL) and DCM (200 mL).
The phases were separated and the aqueous fraction was extracted with DCM (200 mL).
The combined organic fractions were washed with saturated aqueous NaHCO3 (200 mL) and brine (200 mL), dried over Na2SO4, filtered, and concentrated to afford methyl tetrahydro-3-furancarboxylate (15.0 g, 67percent yield) as a pale yellow oil. 1H NMR (400 MHz, DMSO-d) δ ppm 3.85 (t, J=8.4 Hz, 1H), 3.77-3.66 (m, 3H), 3.62 (s, 3H), 3.07-3.22 (m, 1H), 1.97-2.12 (m, 2H).
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 8, p. 2690 - 2694
[2] Patent: US2018/201610, 2018, A1, . Location in patent: Paragraph 0076; 0077
[3] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 463 - 477
  • 3
  • [ 89364-31-8 ]
  • [ 74-88-4 ]
  • [ 53662-85-4 ]
Reference: [1] Patent: WO2014/111496, 2014, A1, . Location in patent: Page/Page column 172; 173
  • 4
  • [ 53750-81-5 ]
  • [ 53662-85-4 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 3905,3907
[2] Helvetica Chimica Acta, 1957, vol. 40, p. 888,891
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