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[ CAS No. 96-81-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96-81-1
Chemical Structure| 96-81-1
Structure of 96-81-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 96-81-1 ]

Related Doc. of [ 96-81-1 ]

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Product Details of [ 96-81-1 ]

CAS No. :96-81-1 MDL No. :MFCD00066066
Formula : C7H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IHYJTAOFMMMOPX-LURJTMIESA-N
M.W : 159.18 Pubchem ID :66789
Synonyms :
Acetylvaline
Chemical Name :Ac-Val-OH

Calculated chemistry of [ 96-81-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.54
TPSA : 66.4 ?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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.59
Solubility : 41.1 mg/ml ; 0.258 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 16.4 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 50.2 mg/ml ; 0.316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 96-81-1 ]

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 [ 96-81-1 ]

* 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 [ 96-81-1 ]

[ 96-81-1 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 72-18-4 ]
  • [ 96-81-1 ]
  • 2
  • [ 72-18-4 ]
  • [ 108-24-7 ]
  • [ 96-81-1 ]
YieldReaction ConditionsOperation in experiment
86% L-Valine (200 g, 1.7 mol eq) is dissolved in water (500 mL) followed by the addition of NaOH (30%, 170 mL). The mixture is cooled to 0-5C followed by the addition of acetic anhydride (32 ml, 1.4 eq. ). Sodium hydroxide (30%, 34 mL) is added while keeping the temperature at 0-5C. Acetic anhydride and 30% NaOH alternate additions are repeated six time while keeping the temperature (acetic anhydride, 6 x 32 mL; 30% NaOH 6 x 34 mL). After all the additions are completed, the mixture is stirred for an additional two hours at 0C. Hydrochloric acid (32%, 380 mL) is added to lower the pH below 3 while keeping the temperature at 0C. The resulting slurry is granulated for 12 hours, filter and the cake washed with HCI (0.1 N, 100 mL). The wet N-acetyl-L-valine was dried to produce 233 g (86% yield).
Step 1. After compound 41-1 (470.6 mg, 4 mmol) in water (10 mL) was sonicated for 6 min, Ac20 was added over 4 min. The mixture was concentrated and the residue was dissolved in MeOH, filtered, concentrated to give crude 41-2 as a white solid (350 mg, 55%). 'H NMR DMSO-^ 400 MHz, delta 7 '.94 - 7.92 (d, J= 8.0 1 H), 4.10 - 4.08 (m, 1H), 2.01 - 1.99 (m, 1 H), 1.84 (s, 1 H), 0.83 - 0.80 (m, 6 H)
  • 3
  • [ 96-81-1 ]
  • [ 35593-69-2 ]
  • 4
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  • [ 74-89-5 ]
  • [ 19701-84-9 ]
  • 5
  • [ 96-81-1 ]
  • [ 74-88-4 ]
  • N-acetyl-N-methyl-L-valine [ No CAS ]
  • 6
  • [ 288-32-4 ]
  • [ 96-81-1 ]
  • [ 145985-01-9 ]
  • 7
  • [ 96-81-1 ]
  • [ 321-98-2 ]
  • [ 103769-71-7 ]
  • 8
  • [ 96-81-1 ]
  • [ 67620-27-3 ]
  • (S)-2-Acetylamino-N-[2-((S)-7-acetylamino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-10-ylamino)-ethyl]-3-methyl-butyramide [ No CAS ]
  • 9
  • [ 96-81-1 ]
  • [ 17623-72-2 ]
  • 11
  • [ 96-81-1 ]
  • C7H13NO9P2(2-)*2Na(1+) [ No CAS ]
  • 12
  • [ 96-81-1 ]
  • (R)-2-Acetylamino-3-methyl-butyryl azide [ No CAS ]
  • (S)-2-Acetylamino-3-methyl-butyryl azide [ No CAS ]
  • 13
  • [ 56430-36-5 ]
  • [ 96-81-1 ]
  • [ 92998-92-0 ]
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