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[ CAS No. 931-23-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 931-23-7
Chemical Structure| 931-23-7
Chemical Structure| 931-23-7
Structure of 931-23-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 931-23-7 ]

CAS No. :931-23-7 MDL No. :MFCD15145822
Formula : C5H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HQIZYPQNJWENRT-UHFFFAOYSA-N
M.W : 114.10 Pubchem ID :5279300
Synonyms :

Calculated chemistry of [ 931-23-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.01
TPSA : 46.53 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 30.5 mg/ml ; 0.268 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 30.7 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.11
Solubility : 146.0 mg/ml ; 1.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 931-23-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 931-23-7 ]

* 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 [ 931-23-7 ]
  • Downstream synthetic route of [ 931-23-7 ]

[ 931-23-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 616-02-4 ]
  • [ 931-23-7 ]
  • [ 40834-42-2 ]
YieldReaction ConditionsOperation in experiment
60% With lithium tri-t-butoxyaluminum hydride In tetrahydrofuran at -30 - -15℃; for 3 h; Inert atmosphere A solution of 5.34 g LiAlH(t-BuO)3 (21.00 mmol) in 40 cm3 anhydrous THF was added dropwise over a 30-min period to a solution of 1.68 g citraconic anhydride (6, 15.00 mmol) in 50 cm3 anhydrous THF under a nitrogen atmosphere at - 30 C. The temperature was maintained at - 15 C for 3 h and then the reaction mixture was warmed to ambient temperature. The reaction was quenched with 50 cm3 1 M HCl, the solution was saturated with NaCl, the crude product was extracted with EtOAc (3 9 50 cm3), and the combined organic fraction was dried over MgSO4. The solvent was removed in vacuo. Purification by column chromatography (SiO2, 20percent AcOEt in petroleum ether) afforded 7a (1.023 g,60percent) and 7b (116 mg, 7percent) as yellow oils. TLC: Rf = 0.16 (for 7a), 0.15 (for 7b) (20percent AcOEt in petroleum ether). 7a: 1H NMR (400 MHz, acetone-d6): d = 6.67 (bs, 1H),6.02 (bs, 1H), 5.87 (p, J = 1.5 Hz, 1H), 2.08 (d,J = 1.5 Hz, 3H) ppm; 13C NMR (100 MHz, acetone-d6):d = 171.30 ([C\), 166.65 ([C\), 118.68 (CH), 100.25(CH), 13.15 (CH3) ppm; MS (EI): m/z (percent) = 114.0 ([M?],2), 113.0 (7), 86.0 (61), 85.0 (13), 69.0 (100), 68.0 (82),41.1 (50), 40.1 (65), 39.1 (93).
Reference: [1] Monatshefte fur Chemie, 2018, vol. 149, # 8, p. 1475 - 1480
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