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[ CAS No. 640-68-6 ] {[proInfo.proName]}

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Chemical Structure| 640-68-6
Chemical Structure| 640-68-6
Structure of 640-68-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 640-68-6 ]

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Product Details of [ 640-68-6 ]

CAS No. :640-68-6 MDL No. :MFCD00064219
Formula : C5H11NO2 Boiling Point : -
Linear Structure Formula :H2NCH(CH(CH3)2)CO2H InChI Key :KZSNJWFQEVHDMF-SCSAIBSYSA-N
M.W : 117.15 Pubchem ID :71563
Synonyms :

Calculated chemistry of [ 640-68-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.63
TPSA : 63.32 ?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) : -8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -2.26
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : -2.2
Log Po/w (SILICOS-IT) : -0.54
Consensus Log Po/w : -0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.99
Solubility : 1140.0 mg/ml ; 9.76 mol/l
Class : Highly soluble
Log S (Ali) : 1.46
Solubility : 3410.0 mg/ml ; 29.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.29
Solubility : 227.0 mg/ml ; 1.94 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 640-68-6 ]

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 [ 640-68-6 ]

* 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.

  • Downstream synthetic route of [ 640-68-6 ]

[ 640-68-6 ] Synthesis Path-Downstream   1~8

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  • [ 108-24-7 ]
  • [ 17916-88-0 ]
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  • [ 24424-99-5 ]
  • [ 74-88-4 ]
  • [ 13850-91-4 ]
  • 4
  • [ 108-31-6 ]
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  • [ 557-24-4 ]
YieldReaction ConditionsOperation in experiment
11.6 g (69%) In water; D-Valine (11.7 g, 100 mmol) was dissolved in 10 mL of water and then maleic anhydride (9.8 g, 100 mmol) was added all at once and stirred for 4 h at ambient temperature. The resulting white powder was filtered, washed with water (3'10 mL) followed by anhydrous ethanol (3'10 ml), and then anhydrous ether (3'10 mL) to give 11.6 g (69%) of the maleamic acid 6(18). [a]D=-15.0 C. (c 1.1, acetone); 1H NMR (300 MHz, CD3COCD3) d 1.01 (d, J=4.9 Hz, 6H) 2.05 (m, 1H), 4.53 (m, 1H), 6.32 (d, J=12.9 Hz, 1H), 6.76 (d, J=12.9 Hz, 1H).
  • 5
  • [ 6070-59-3 ]
  • [ 640-68-6 ]
YieldReaction ConditionsOperation in experiment
95-97% Example 9 The same operation as in Example 6 was carried out, but starting with t-butyl (RS)-valinate. (R)-Valine was obtained with a 95-97% yield and an ee=98-99%.
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  • [ 579514-75-3 ]
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  • [ 1497413-82-7 ]
  • 8
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  • [ 79-22-1 ]
  • [ 171567-86-5 ]
YieldReaction ConditionsOperation in experiment
87% With sodium carbonate; sodium hydroxide; In water; at 20℃; for 3.25h;Cooling with ice; Na2CO3 (276mg, 2.6mmol) was added to aq NaOH (5mL of 1M/H2O, 5mmol) solution of d-valine (586mg, 5.00mmol) and the resulting solution was cooled with ice-water bath. Methyl chloroformate (0.420mL, 5.40mmol) was added dropwise, the cooling bath was removed and the reaction mixture was stirred at ambient temperature for 3.25h. The reaction mixture was washed with ether (3×9mL), and the aqueous phase was cooled with ice-water bath and acidified with conc HCl to a pH region of 1-2, and extracted with CH2Cl2 (3×9mL). The organic phase was dried (MgSO4), filtered, and concentrated in vacuo to afford Cap-1 as a white solid (760mg, 87%). 1H NMR (DMSO-d6, delta=2.5ppm, 300MHz): 12.54 (s, 1H), 7.32 (d, 1H), 3.84 (t, 1H), 3.54 (s, 3H), 2.03 (m, 1H), 0.87 (d, 6H).
87% With sodium carbonate; sodium hydroxide; In water; at 20℃; for 3.25h;Cooling with ice; Sodium carbonate (276 mg, 2.6 mmol) was dissolved in an aqueous sodium hydroxide solution (5 mL of 1 M / H 2 O, 5 mmol) of D-vailine (586 mg, 5.00 mmol) The reaction mixture was cooled in an ice-water bath. Methylene chloroformate (0.420 mL, 5.40 mmol) was added portionwise, The ice bath was removed and the reaction mixture was stirred at room temperature for 3.25 hours. The reaction mixture was washed with ether (3 X 9 mL), the water layer was cooled in an ice bath, Conc.HCl was added to acidify to pH 1-2 and extracted with dichloromethane (3 X 9 mL). The organic layer was dried over anhydrous magnesium sulfate, filtered, and then concentrated in vacuo to give the desired compound (760 mg, 87% yield) as a white solid.
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