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Biochemical reagent
Amino Acid
C-protective Amino Acid
H-Ala-OEt·HCl
Biochemical reagent
Amino Acid
C-protective Amino Acid

[ CAS No. 1115-59-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1115-59-9
Chemical Structure| 1115-59-9
Structure of 1115-59-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1115-59-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1115-59-9 ]

SDS Specification
Alternatived Products of [ 1115-59-9 ]
Product Citations

Product Details of [ 1115-59-9 ]

CAS No. :1115-59-9 MDL No. :MFCD00063662
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :CH3CH(COOC2H5)NH2·HCl InChI Key :JCXLZWMDXJFOOI-WCCKRBBISA-N
M.W : 153.61 Pubchem ID :2724356
Synonyms :
H-Ala-OEt.HCl
Chemical Name :H-Ala-OEt.HCl

Calculated chemistry of [ 1115-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.11
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 12.6 mg/ml ; 0.0821 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.33 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 63.3 mg/ml ; 0.412 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1115-59-9 ]

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 [ 1115-59-9 ]

* 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 [ 1115-59-9 ]

[ 1115-59-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1115-59-9 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 78603-91-5 ]
Reference： [1]Journal of the Chemical Society. Perkin transactions II,1994,p. 1455 - 1462
[2]Collection of Czechoslovak Chemical Communications,1968,vol. 33,p. 1911 - 1916
  • 2
  • [ 1115-59-9 ]
  • [ 100-58-3 ]
  • [ 78603-91-5 ]
Reference： [1]Tetrahedron Asymmetry,1999,vol. 10,p. 411 - 427
  • 3
  • [ 108-86-1 ]
  • [ 1115-59-9 ]
  • [ 78603-91-5 ]
Reference： [1]Journal of Physical Organic Chemistry,1995,vol. 8,p. 159 - 170
  • 4
  • [ 1115-59-9 ]
  • [ 33300-72-0 ]
  • [ 189573-54-4 ]
Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 5277 - 5285
  • 5
  • [ 58602-02-1 ]
  • [ 1115-59-9 ]
  • ethyl DL-2-[6-fluoro-3-nitropyridyl-2-amino]propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; Step A <strong>[58602-02-1]2,6-difluoro-3-nitropyridine</strong> (14.68g,91.8mmol) was added to a mixture of DL-alanine ethyl ester hydrochloride (14.09g 92mmol) and potassium carbonate (25.3g, 183mmol) in acetonitrile (200ml) and the mixture stirred for 2 hours at room temperature. The reaction mixture was poured into water and extracted several times with ethyl acetate; the combined extracts were dried (MgSO4) and the solvent removed in vacuo leaving a viscous orange-yellow residue which solidified on standing. The solid was triturated with hexane and the solvent removed from the hexane soluble fraction leaving ethyl DL-2-[6-fluoro-3-nitropyridyl-2-amino]propionate as a yellow solid m.p. 49-51 C.
Reference： [1]Patent: US5133798,1992,A
  • 6
  • [ 1115-59-9 ]
  • [ 61275-22-7 ]
YieldReaction ConditionsOperation in experiment
2.2 g l-Alanine ethyl ester hydrochloride (8.1 g, 52.4 mmol) was stirred in an ethanolic methylamine solution (36 mL, 289 mmol) for 97 h then evaporated. The residue was taken up in potassium carbonate (4 M, 30 mL) and sodium bicarbonate (saturated, 20 mL) then extracted with chloroform (5×25 mL), which was dried over sodium carbonate and evaporated to yield crude l-Alanine N-methylamide, a red oil (3.62 g, 35.5 mmol, 68%). A solution of the free amine (1.9 g, 18.5 mmol) in diethyl ether (200 mL) was treated with hydrogen chloride gas for 10 min before the product was removed by filtration and washed with diethyl ether to yield the hydrochloride salt, a clear crystalline solid (2.2 g, 16.0 mmol, 86%). This was further purified by recrystallisation from ethanol and hexane; mp 213-215 C; [alpha]D25 19.6 (c 0.1, CH3OH); numax (NaCl disk)/cm-1 3408, 1674, 1514, 1417, 1275, 1169; deltaH (400 MHz, D2O) 3.85 (1H, q, J 7.1, CH), 2.60 (3H, s, NCH3), 1.32 (3H, d, J 7.1, CCH3); deltaC (100 MHz, D2O) 174.1 (C), 51.2 (CH), 28.5 (CH3), 19.2 (CH3).
Reference： [1]Tetrahedron,2011,vol. 67,p. 4263 - 4267

Tags: 1115-59-9 synthesis path| 1115-59-9 SDS| 1115-59-9 COA| 1115-59-9 purity| 1115-59-9 application| 1115-59-9 NMR| 1115-59-9 COA| 1115-59-9 structure

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C-protective Amino Acid
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