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[ CAS No. 32991-17-6 ] {[proInfo.proName]}

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Chemical Structure| 32991-17-6
Chemical Structure| 32991-17-6
Structure of 32991-17-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32991-17-6 ]

CAS No. :32991-17-6 MDL No. :MFCD00076954
Formula : C13H24N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :NRXDUMDULDHIEA-VIFPVBQESA-N
M.W : 288.34 Pubchem ID :7018768
Synonyms :

Calculated chemistry of [ 32991-17-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.77
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 73.89
TPSA : 104.73 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 3.74 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (Ali) : -3.27
Solubility : 0.156 mg/ml ; 0.000543 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 3.79 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.07

Safety of [ 32991-17-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32991-17-6 ]

* 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 [ 32991-17-6 ]
  • Downstream synthetic route of [ 32991-17-6 ]

[ 32991-17-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 27610-07-7 ]
  • [ 32991-17-6 ]
YieldReaction ConditionsOperation in experiment
93.1% at 20℃; for 3 h; General procedure: Compound 9a (2.6 g, 10 mmol) in 50 ml methanol was treatedwith 1 M NaOH (30 ml), and stirred for 3 h at room temperature.The solvent was evaporated in vacuum and the residue wasadjusted to PH 2–3 with 1 M HCl. The mixture was extracted 3times by EtOAc. The organic phase was dried over Na2SO4. Evaporationof EtOAc provided compound 10a. White solid: yield 92.4percent,
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 11, p. 3055 - 3064
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2009, vol. 64, # 2, p. 237 - 244
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 887 - 895
  • 2
  • [ 3392-09-4 ]
  • [ 56-40-6 ]
  • [ 32991-17-6 ]
YieldReaction ConditionsOperation in experiment
75.7% With sodium hydrogencarbonate In 1,4-dioxane; water REFERENCE EXAMPLE 155
Preparation of Boc-Leu-Gly--OH
2.63 g of H-Gly--OH and 3.50 g of sodium hydrogencarbonate were suspended in 50 ml of water.
Thereto was added 50 ml of a dioxane solution containing 10.0 g of Boc-Leu-OSu, and the mixture was stirred for 30 minutes with ice-cooling and then for 15 hours at room temperature.
The reaction mixture was concentrated under reduced pressure.
The residue was extracted with 70 ml of ethyl acetate.
The ethyl acetate layer was washed with 1N hydrochloric acid and a saturated aqueous sodium chloride solution, dried with anhydrous magnesium sulfate and concentrated under reduced pressure.
The residue was recrystallized from ethyl acetate-n-hexane to obtain 6.65 g (yield: 75.7percent) of the above objective compound having a melting point of 115°-123° C.
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 1996, # 12, p. 2701 - 2706
[2] Patent: US5162305, 1992, A,
[3] Russian Journal of Bioorganic Chemistry, 2012, vol. 38, # 4, p. 354 - 359,6
  • 3
  • [ 283176-66-9 ]
  • [ 32991-17-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2000, vol. 39, # 8, p. 1449 - 1453
[2] Chemistry - A European Journal, 2001, vol. 7, # 13, p. 2940 - 2956
  • 4
  • [ 3392-09-4 ]
  • [ 32991-17-6 ]
YieldReaction ConditionsOperation in experiment
75.7% With sodium bicarbonate In 1,4-dioxane; water REFERENCE EXAMPLE 110
Preparation of Boc-Leu-Gly-OH
2.63 Grams of H-Gly-OH and 3.50 g of sodium hydrogen carbonate were suspended in 50 ml of water, to this supension was added, under ice-cooling condition, 50 ml of dioxane solution containing 10.0 g of Boc-Leu-OSu, and stirred for 30 minutes, then this mixture was further stirred at room temperature for 15 hours.
The reaction mixture was concentrated under reduced pressure, and the residue thus obtained was extracted with ethyl acetate (70 ml).
The ethyl acetate layer was washed with 1N-hydrochloric acid, and with a saturated sodium chloride aqueous solution, then was dried over anhydrous magnesium sulfate, and concentrated under reduced pressure.
The residue thus obtained was recrystalled from ethyl acetate-n-hexane to obtain 6.65 g (yield: 75.7percent) of the above-mentioned objective product.
Melting point: 115°-123° C.
Reference: [1] Patent: US5204326, 1993, A,
  • 5
  • [ 37783-45-2 ]
  • [ 32991-17-6 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 4, p. 1124 - 1165
  • 6
  • [ 51220-76-9 ]
  • [ 32991-17-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 5, p. 1527 - 1531
[2] European Journal of Organic Chemistry, 2002, # 1, p. 95 - 103
  • 7
  • [ 13139-15-6 ]
  • [ 32991-17-6 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 4, p. 1124 - 1165
[2] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 5, p. 1527 - 1531
[3] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 11, p. 3055 - 3064
  • 8
  • [ 13139-15-6 ]
  • [ 27532-96-3 ]
  • [ 32991-17-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 30, p. 9456 - 9460[2] Angew. Chem., 2018, vol. 130, # 30, p. 9600 - 9604,5
  • 9
  • [ 66866-44-2 ]
  • [ 32991-17-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 5, p. 1527 - 1531
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