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[ CAS No. 13613-65-5 ] {[proInfo.proName]}

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Chemical Structure| 13613-65-5
Chemical Structure| 13613-65-5
Structure of 13613-65-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13613-65-5 ]

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Product Details of [ 13613-65-5 ]

CAS No. :13613-65-5 MDL No. :MFCD00077788
Formula : C4H7NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NBPUSGBJDWCHKC-AENDTGMFSA-M
M.W : 126.09 Pubchem ID :23679703
Synonyms :
Chemical Name :Sodium (R)-3-hydroxybutanoate

Calculated chemistry of [ 13613-65-5 ]      Expand+

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 ?2

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) : -12.9
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 : -3.16

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 [ 13613-65-5 ]

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 [ 13613-65-5 ]

* 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 [ 13613-65-5 ]

[ 13613-65-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 13613-65-5 ]
  • [ 625-72-9 ]
  • 2
  • [ 13613-65-5 ]
  • water [ No CAS ]
  • coal powder [ No CAS ]
  • [ 110-15-6 ]
  • [ 110-17-8 ]
  • [ 513-85-9 ]
  • 3
  • [ 928-96-1 ]
  • [ 13613-65-5 ]
  • (Z)-3-hexenyl (R)-3-hydroxybutyrate [ No CAS ]
  • 4
  • [ 13613-65-5 ]
  • [ 155880-02-7 ]
  • [ 684271-21-4 ]
  • [ 605674-86-0 ]
  • mono-methyl pimelate [ No CAS ]
  • exochelin 772SM(S) [ No CAS ]
  • 5
  • [ 18162-48-6 ]
  • [ 13613-65-5 ]
  • [ 105729-41-7 ]
  • 6
  • [ 13613-65-5 ]
  • [ 210547-94-7 ]
  • [ 77611-36-0 ]
  • 7
  • [ 2687-43-6 ]
  • [ 13613-65-5 ]
  • [ 101799-33-1 ]
  • 8
  • praseodymium(III) nitrate [ No CAS ]
  • [ 13613-65-5 ]
  • Pr((R)-3-hydroxybutanoate)(2+) [ No CAS ]
  • 9
  • [ 100-39-0 ]
  • [ 13613-65-5 ]
  • [ 88280-53-9 ]
YieldReaction ConditionsOperation in experiment
82.6% In N,N-dimethyl-formamide; at 0 - 15℃; for 6h;Inert atmosphere; To a solution of <strong>[13613-65-5][(3R)-3-hydroxybutanoyl]oxysodium</strong> (3 g, 23.79 mmol, 1 equiv.) in DMF (40 mL) was added bromomethylbenzene (4.48 g, 26.17 mmol, 3.11 mL, 1 .1 equiv.) drop-wise at 0°C under N2.The reaction mixture was warmed to 15°C and stirred at 15°C for 6 h, at which time the residue was poured into water (80 mL). The aqueous phase was extracted with ethyl acetate (100 mL). The organic phase was washed with brine (80 mL), dried over anhydrous Na2504, filtered, and concentrated in vacuo. The residue was purified by silica gel chromatography (Petroleum ether/Ethyl acetate1 :0, 5/1) to afford benzyl (3R)-3-hydroxybutanoate (3.82 g, 19.65 mmol, 82.60percent yield) as white oil.
  • 10
  • [ 13613-65-5 ]
  • [ 221040-07-9 ]
  • (R)-3-(5-(benzyloxy)-2-nitrophenoxy)butanoic acid [ No CAS ]
  • 11
  • [ 3976-69-0 ]
  • [ 13613-65-5 ]
YieldReaction ConditionsOperation in experiment
93.69% With water; sodium hydroxide; In methanol; at 15℃; for 12h;Inert atmosphere; To a mixture of methyl (3R)-3-hydroxybutanoate (20 g) in methanol (133 mL) and H20 (67mL) was added NaOH (8.13 g) in one portion at 15°C under N2. The mixture was stirred at 15 °C for 12 h.The reaction mixture was concentrated under reduced pressure to give [(3R)-3- hydroxybutanoyl]oxysodium (20 g, 93.69percent yield) was obtained as a white solid.
85% With sodium hydroxide; In water; at 10 - 30℃; for 6h; In a 500ml three-vial bottle,Methyl (R)-3-hydroxybutyrate (76.0 g) obtained in Example 1 was added and 300 ml of water was added.Control temperature is less than 30 °C,Sodium hydroxide (25.8 g) was slowly added in batches over 3 hours.Control temperature is not higher than 10 °C,After the addition, continue to react for 3 hours.Until the reaction is completed.Add 0.3g of activated carbon,Continue stirring for 0.5 hours,filter,The filtrate was concentrated to 100 ml,At this point, a large amount of solids precipitated.To room temperature,Stir and crystallize for 1 hour,Centrifugation,Vacuum dryingObtained 68.9 g of (R)-3-hydroxybutyrate as a white solid,Yield 85.0percent,The ee value is 91.5percent.
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