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[ CAS No. 62965-35-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62965-35-9
Chemical Structure| 62965-35-9
Structure of 62965-35-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62965-35-9 ]

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Product Citations

Product Details of [ 62965-35-9 ]

CAS No. :62965-35-9 MDL No. :MFCD00065574
Formula : C11H21NO4 Boiling Point : No data available
Linear Structure Formula :C5H9O2NHCH(CO2H)C4H9 InChI Key :LRFZIPCTFBPFLX-SSDOTTSWSA-N
M.W : 231.29 Pubchem ID :2734668
Synonyms :

Calculated chemistry of [ 62965-35-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.02
TPSA : 75.63 ?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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.12 mg/ml ; 0.00485 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0722 mg/ml ; 0.000312 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 7.8 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 62965-35-9 ]

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

Application In Synthesis of [ 62965-35-9 ]

* 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 [ 62965-35-9 ]

[ 62965-35-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 62965-35-9 ]
  • [ 7536-58-5 ]
  • [ 13734-34-4 ]
  • [ 47355-10-2 ]
  • Boc-Gly, Boc-Met [ No CAS ]
  • (S)-3-{(S)-2-[(S)-2-[2-((S)-2-Amino-4-methylsulfanyl-butyrylamino)-acetylamino]-3-(1H-indol-3-yl)-propionylamino]-3,3-dimethyl-butyrylamino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid [ No CAS ]
  • 2
  • [ 62965-35-9 ]
  • [ 153645-26-2 ]
  • 3
  • [ 153645-26-2 ]
  • [ 62965-35-9 ]
YieldReaction ConditionsOperation in experiment
73% With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; Isopropyl acetate; sodium hydrogencarbonate; sodium bromide; at 0 - 25℃; In a four-neck flask, 10.0 g (1.0 eq) of N-Boc-t-butyl ethylamine alcohol compound was added. Isopropyl acetate 100ml, sodium bromide 2.0eq, sodium bicarbonate 2.0eq, TMEPO 0.05eq, Cool to 0-5 C. Temperature control 0 ~ 5 C, sodium hypochlorite drops 1.2eq, about 1.0 ~ 1.5h drops, heat 2h, Warm up to 20 ~ 25 C, heat 1.0 ~ 2.0h. Sodium thiosulfate solid 0.6 eq was added and incubated for 0.5 h. The aqueous layer was further extracted with 20 ml isopropyl acetate and the phases separated. Add 20 ml of isopropyl acetate to the aqueous layer, add citric acid, adjust the pH to 2 to 3, separate the phases, extract the aqueous layer with 20 ml of x 2 isopropyl acetate, combine the organic layers, add 50 ml of water to wash, separate the phases, and then apply the organic layer. Dry with 0.5g anhydrous magnesium sulfate 0.5h, suction filtration, the filtrate was evaporated to dryness at 40 ~ 50 C, 40 ~ 50 C insulation, 5ml of isopropyl acetate was added, 25ml of heptane was added dropwise, slowly cooling and crystallization, 20 ~ 30 C heat 0.5h, suction filtration, washing, 7.8g boutique, yield 73%. Optical purity 100%.
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