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[ CAS No. 150-83-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 150-83-4
Chemical Structure| 150-83-4
Structure of 150-83-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 150-83-4 ]

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Product Details of [ 150-83-4 ]

CAS No. :150-83-4 MDL No. :
Formula : C4H7NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NBPUSGBJDWCHKC-UHFFFAOYSA-M
M.W : 126.09 Pubchem ID :23676771
Synonyms :
β-Hydroxybutyric acid sodium

Calculated chemistry of [ 150-83-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.33
TPSA : 60.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.86
Log Po/w (XLOGP3) : -0.53
Log Po/w (WLOGP) : -1.49
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : -3.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.16
Solubility : 88.1 mg/ml ; 0.698 mol/l
Class : Very soluble
Log S (Ali) : -0.27
Solubility : 67.9 mg/ml ; 0.539 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.55
Solubility : 450.0 mg/ml ; 3.57 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 150-83-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 150-83-4 ]

* 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.

  • Downstream synthetic route of [ 150-83-4 ]

[ 150-83-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 100-39-0 ]
  • [ 150-83-4 ]
  • [ 1135-39-3 ]
  • 2
  • [ 75-21-8 ]
  • [ 150-83-4 ]
  • α-carboxy-ω-hydroxy poly(ethylene glycol), oxy(gen)-anionic polymerization, Mn = 2600 (GPC), Mw/Mn = 1.42 (GPC); monomer(s): ethylene oxide; sodium DL-3-hydroxybutyrate [ No CAS ]
  • 3
  • [ 75-21-8 ]
  • [ 150-83-4 ]
  • α-carboxy-ω-hydroxy poly(ethylene glycol), oxy(gen)-anionic polymerization, Mn = 1426 (GPC), Mw/Mn = 1.49 (GPC); monomer(s): ethylene oxide; sodium DL-3-hydroxybutyrate [ No CAS ]
  • 4
  • [ 75-21-8 ]
  • [ 150-83-4 ]
  • α-carboxy-ω-hydroxy poly(ethylene glycol), oxy(gen)-anionic polymerization, Mn = 9700 (GPC), Mw/Mn = 1.50 (GPC); monomer(s): ethylene oxide; sodium DL-3-hydroxybutyrate [ No CAS ]
  • 5
  • (NEt4)2[rhenium(I)(bromide)3(carbonyl)3] [ No CAS ]
  • [ 1192-27-4 ]
  • [ 2923-28-6 ]
  • [ 150-83-4 ]
  • [ 206656-13-5 ]
  • 6
  • [ 206656-12-4 ]
  • [ 1192-27-4 ]
  • [ 150-83-4 ]
  • [ 206656-13-5 ]
  • 7
  • [ 150-83-4 ]
  • silver nitrate [ No CAS ]
  • silver 3-hydroxybutyrate [ No CAS ]
  • 8
  • [ 75-09-2 ]
  • [ 287729-89-9 ]
  • [ 150-83-4 ]
  • Mo(3-hydroxybutyrate)(CO)2(η3-CH2C(C(O)NHCH2C(O)O(ethyl))CCH2)(1,10-phenanthroline)*CH2Cl2 [ No CAS ]
  • 10
  • [ 150-83-4 ]
  • [ 300-85-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water;pH 2; In a separate flask, (rac)-sodium 3-hydroxybutyrate is dissolved in a minimal amount of water and then the solution is acidified by addition of iN HC1 (aq) until the solution reaches a pH of 2.0. The aqueous solution is the extracted 3 times with equal volumes of ethet The ether solution is then dried over Na2504 and filtered. The ether solvent is then removed under reduced pressure on a rotary evaporator to give the 3-hydroxybutyric acid as a clear oil.
  • 11
  • C4H2Cl2O3 [ No CAS ]
  • [ 150-83-4 ]
  • 3,3'-((2-oxosuccinyl)bis(oxy))dibutyric acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: OAA (1 equivalent) was dissolved in anhydrous dichloromethane (DCM) (0.1 M based off OAA) with a catalytic amount of dimethylformamide (DMF) (~l drop). Oxalyl chloride (2.5 equivalents) was added dropwise and the reaction was stirred at room temperature for 2 hours. The vial was evaporated to dryness to yield a yellow oil containing the diacyl chloride of OAA. In a separate vial, 2 equivalents of the appropriate alcohol (3 -hydroxy butanoic acid if synthesizing OAA(BHB)2 or propane- 1 ,2-diol if synthesizing OAAfPGf ) and NaH (2 equivalents) were suspended in DCM and stirred for 30 minutes. The diacyl chloride of OAA was redissolved in DCM and DMF and added dropwise to the vial containing the alcohol and NaH. The reaction was left to stir overnight, after which the solvent was evaporated to obtain the product.
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