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[ CAS No. 873397-34-3 ] {[proInfo.proName]}

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Chemical Structure| 873397-34-3
Chemical Structure| 873397-34-3
Structure of 873397-34-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 873397-34-3 ]

CAS No. :873397-34-3 MDL No. :MFCD04114349
Formula : C6H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YEWPVCUHKJABMV-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :16767361
Synonyms :

Calculated chemistry of [ 873397-34-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.7
TPSA : 46.53 ?2

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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 29.5 mg/ml ; 0.227 mol/l
Class : Very soluble
Log S (Ali) : -0.63
Solubility : 30.4 mg/ml ; 0.233 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.11
Solubility : 100.0 mg/ml ; 0.769 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 873397-34-3 ]

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

Application In Synthesis of [ 873397-34-3 ]

* 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.

  • Downstream synthetic route of [ 873397-34-3 ]

[ 873397-34-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 40915-37-5 ]
  • [ 873397-34-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;Pd/C (30%); In ethanol; at 20℃; for 48h; Synthesis of tetrahydro-2H-pyran-3-carboxylic acid:<strong>[40915-37-5]3,4-dihydro-2H-pyran-5-carboxylic acid</strong> (5.0 g, 39 mmol) was hydrogenated with H2 under Pd/C (30percent, 500 mg) in EtOH (100 mL) for 2 days at room temperature. The solution was filtered, EtOH was evaporated, and crude tetrahydro-2H-pyran-3-carboxylic acid (4.5 g) was used for next step without purification. 1H NMR (300 MHz, CDCI3/TMS): delta 11.0 (br s, 1H), 4.00 (m, 1H), 3.78 (m, 1H), 3.60 (1H), 3.45 (m, 1H), 2.59 (m, 1H), 1.99 (m, 1H), 1.76-1.59 (m, 3H).
With Pd/C (30%); hydrogen; In ethanol; at 20℃; for 48h; [0563] Synthesis of tetrahydro-2H-pyran-3-carboxylic acid: [0564] <strong>[40915-37-5]3,4-dihydro-2H-pyran-5-carboxylic acid</strong> (5.0 g, 39 mmol) was hydrogenated with H2 under Pd/C (30percent, 500 mg) in EtOH (100 mL) for 2 days at room temperature. The solution was filtered, EtOH was evaporated, and crude tetrahydro-2H-pyran-3-carboxylic acid (4.5 g) was used for next step without purification. 1H NMR (300 MHz, CDCI3/TMS): delta 11.0 (br s, 1H), 4.00 (m, 1H), 3.78 (m, 1H), 3.60 (1H), 3.45 (m, 1H), 2.59 (m, 1H), 1.99 (m, 1H), 1.76-1.59 (m, 3H).
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