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[ CAS No. 159991-23-8 ] {[proInfo.proName]}

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Chemical Structure| 159991-23-8
Chemical Structure| 159991-23-8
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Product Details of [ 159991-23-8 ]

CAS No. :159991-23-8 MDL No. :MFCD00270343
Formula : C9H17NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PYNDHEONPQYIAN-ZCFIWIBFSA-N
M.W : 203.24 Pubchem ID :2761507
Synonyms :

Calculated chemistry of [ 159991-23-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.66
TPSA : 75.63 ?2

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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 11.5 mg/ml ; 0.0568 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.89 mg/ml ; 0.00929 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.05
Solubility : 18.1 mg/ml ; 0.0889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 159991-23-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P273-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 159991-23-8 ]

* 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 [ 159991-23-8 ]
  • Downstream synthetic route of [ 159991-23-8 ]

[ 159991-23-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 159991-23-8 ]
  • [ 167216-17-3 ]
YieldReaction ConditionsOperation in experiment
95% With sodium tetrahydroborate; boron trifluoride diethyl etherate In tetrahydrofuran at -20℃; Green chemistry 100 g of N-Boc-(R)-3-aminobutyric acid and 300 mL of tetrahydrofuran were placed in a reaction flask, 20.6 g of sodium borohydride was added in portions, the temperature was lowered to -20 °C, and 100 g of boron trifluoride etherate was slowly added dropwise. HPLC to determine whether the raw material reaction is complete. After completion of the reaction, the reaction was quenched by the addition of methanol, and the solvent was evaporated. Filter to remove solids,The filtrate was washed with 100 ml of saturated sodium bicarbonate.The organic phase was concentrated to give N-Boc-(R)-3-aminobutanol as a white solid, 88 g, yield 95percent, mp. 99.0percent (HPLC method).
91% With sodium tetrahydroborate; iodine In tetrahydrofuran at 0 - 30℃; 115 g of the compound of formula I was dissolved in 460 mL of tetrahydrofuran, cooled to 0~10 ° C. in an ice bath, 23.7 g of sodium borohydride was added in portions, the temperature was controlled at 0~10 ° C., and 165.4 g of elemental iodine Of 230 mL of tetrahydrofuran solution, the dropwise addition, and gradually warmed to 25 ~ 30 ° C,Liquid phase tracking is complete until the conversion of the raw material, 60 mL of water is added dropwise to quench the reaction, concentrated under reduced pressure to no distillate, 500 mL of methanol is added, the temperature is raised to 55-60 ° C., the solution is incubated for 0.5 h, mL water, drops After completion of the incubation, the mixture was stirred for 1 hour, then slowly cooled to 15-20 ° C, filtered and dried to obtain 97.4 g of the compound of formula II in a yield of 91percent.
Reference： [1] Patent: CN108424370, 2018, A, . Location in patent: Paragraph 0090; 0091
[2] Patent: CN106966912, 2017, A, . Location in patent: Paragraph 0022; 0023; 0024
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