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[ CAS No. 33105-81-6 ] {[proInfo.proName]}

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Chemical Structure| 33105-81-6
Chemical Structure| 33105-81-6
Structure of 33105-81-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 33105-81-6 ]

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Product Details of [ 33105-81-6 ]

CAS No. :33105-81-6 MDL No. :MFCD00065933
Formula : C6H13NO2 Boiling Point : No data available
Linear Structure Formula :H3NCH(C(CH3)3)COO InChI Key :NPDBDJFLKKQMCM-UHFFFAOYSA-N
M.W : 131.17 Pubchem ID :306131
Synonyms :

Calculated chemistry of [ 33105-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.18
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) : -8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : -1.77
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : -0.31
Consensus Log Po/w : -0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.59
Solubility : 515.0 mg/ml ; 3.92 mol/l
Class : Highly soluble
Log S (Ali) : 0.96
Solubility : 1180.0 mg/ml ; 9.03 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.12
Solubility : 100.0 mg/ml ; 0.762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 33105-81-6 ]

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

Application In Synthesis of [ 33105-81-6 ]

* 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 [ 33105-81-6 ]

[ 33105-81-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 67-56-1 ]
  • [ 33105-81-6 ]
  • [ 3850-31-5 ]
  • 2
  • [ 75-44-5 ]
  • [ 33105-81-6 ]
  • [ 3981-38-2 ]
  • 3
  • [ 64-18-6 ]
  • [ 33105-81-6 ]
  • [ 92571-58-9 ]
  • 4
  • [ 590-28-3 ]
  • [ 33105-81-6 ]
  • [ 463943-04-6 ]
  • 5
  • [ 33105-81-6 ]
  • [ 68222-59-3 ]
  • 8
  • [ 33105-81-6 ]
  • [ 98-88-4 ]
  • [ 72756-21-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; In water; ethyl acetate; EXAMPLE 2 N-benzoyl-DL-<strong>[33105-81-6]tert-leucine</strong> A suspension of DL-<strong>[33105-81-6]tert-leucine</strong> (327.5 g, 2.5 mol) in water (833 ml) was cooled to 5° C. A solution of sodium hydroxide (220 g, 5.5 mol) in water (833 ml) was added dropwise over 90 min maintaining the temperature at about 5° C. After a further 30 min stirring benzoyl chloride (386 g, 2.75 mol) was added dropwise over 2.5 h keeping the temperature at about 5° C. The temperature was then allowed to warm slowly to 10° C. over 3 hours until the reaction was complete. Ethyl acetate (2.25 l) was added and the pH adjusted to 1.5 using 6M hydrochloric acid (460 ml) keeping the temperature between 5-10° C. A white solid was precipitated which was dissolved by heating the mixture to 40° C. The two layers were separated and the organic layer concentrated to about 1 l. On cooling a white solid crystallized which was collected by filtration, washing with cold ethyl acetate, and dried (466 g, 79percent). A second crop of crystals was recovered (56.0 g, 10 percent).
  • 9
  • [ 33105-81-6 ]
  • [ 79-04-9 ]
  • [ 121703-98-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; at 0℃;pH 10; DL-<strong>[33105-81-6]tert-leucine</strong> dissolved in water, adding sodium hydroxide to adjust to pH = 10, control the temperature at 0 C, slowly dropping chloroacetyl chloride, while sodium hydroxide control pH, until the reaction solution ninhydrin detection Color. Hydrochloric acid was added to adjust the pH to 1, chloroacetylated D, L-<strong>[33105-81-6]tert-leucine</strong> product as crystals precipitated, and collected by filtration.
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