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[ CAS No. 119945-11-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 119945-11-8
Chemical Structure| 119945-11-8
Chemical Structure| 119945-11-8
Structure of 119945-11-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119945-11-8 ]

CAS No. :119945-11-8 MDL No. :MFCD18824119
Formula : C6H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PAIDTRITGXTLRV-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :17788645
Synonyms :

Calculated chemistry of [ 119945-11-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.53
TPSA : 78.43 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) : -9.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : -3.54
Log Po/w (WLOGP) : -1.2
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : -0.93
Consensus Log Po/w : -1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.73
Solubility : 8550.0 mg/ml ; 53.4 mol/l
Class : Highly soluble
Log S (Ali) : 2.48
Solubility : 47800.0 mg/ml ; 299.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.52
Solubility : 48.1 mg/ml ; 0.301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 119945-11-8 ]

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 [ 119945-11-8 ]

* 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 [ 119945-11-8 ]

[ 119945-11-8 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 119945-11-8 ]
  • [ 16676-91-8 ]
  • 3
  • [ 119945-11-8 ]
  • [ 15920-93-1 ]
  • 4
  • [ 119945-11-8 ]
  • β-N-methylamino-D-alanine [ No CAS ]
  • 5
  • [ 119945-11-8 ]
  • [ 122-51-0 ]
  • [ 124999-50-4 ]
YieldReaction ConditionsOperation in experiment
In hydrogenchloride; 27 g of 38A was refluxed in 500 ml of 25N hydrochloric acid for 2 hours, then volatiles were removed under reduced pressure and the residue was dehydrated by azeotroping with ethanol, then holding the residue under reduced pressure at 40 C. over a weekend, to give a white highly hydroscopic solid (38B), m.p.: 85-91 C. A mixture of 31 g of 38B, 31 g of triethyl orthoformate and 20 ml of concentrated hydrochloric acid was heated at 90-100 C. for 35 hours, volatile by-product being continuously removed as vapor, then filtered. The collected solid was recrystallized from ethanol/ether to give 1-methylimidazoline-4-carboxylic acid hydrochloride (38C), as a light gray-brown solid, m.p.: 186-189 C. (with decomposition).
  • 6
  • [ 5429-56-1 ]
  • [ 119945-11-8 ]
YieldReaction ConditionsOperation in experiment
In methanol; water; methylamine; EXAMPLE 38 Dimethyl 5-methyl-2-(1-methyl-4-imidazolyl)pyrrole-3,4-dicarboxylate (38) 0.31 g of 2-acetamidoacrylic acid was stirred in 200 ml of 40% methylamine in water at 40 C. for 80 hours. Excess methylamine and water were evaporated under reduced pressure, and the residue was held under high vacuum overnight. The residue was recrystallized from a 1:1 v:v mixture of ether and methanol and dried to give 2-acetylamino-3-(methylamino)propionic acid (38A) as a white solid, m.p.: 166.5-168.5 C. (with decomposition).
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