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[ CAS No. 617-27-6 ] {[proInfo.proName]}

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Chemical Structure| 617-27-6
Chemical Structure| 617-27-6
Structure of 617-27-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 617-27-6 ]

CAS No. :617-27-6 MDL No. :MFCD00013018
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :H2NCH(CH3)C(O)OC2H5·HCl InChI Key :JCXLZWMDXJFOOI-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :102560
Synonyms :
Chemical Name :Ethyl 2-aminopropanoate hydrochloride

Calculated chemistry of [ 617-27-6 ]      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 [ 617-27-6 ]

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 [ 617-27-6 ]

* 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.

  • Upstream synthesis route of [ 617-27-6 ]
  • Downstream synthetic route of [ 617-27-6 ]

[ 617-27-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 64-17-5 ]
  • [ 302-72-7 ]
  • [ 617-27-6 ]
YieldReaction ConditionsOperation in experiment
92% for 5 h; Reflux A solution of commercial D,L-alanine (5.00 g, 56.12 mmol) in 150 mL absolute ethanol and 5 mL HCl 37percent was refluxed for 5 h. The solvent was then evaporated and the uncoloured oily residue was dried under vacuum; Yield 92percent; 1H NMR (CDCl3): δ 1.05 (t, 3H, J = 7.07 Hz, –OCH2CH3), 1.45 (d, 3H, J = 7.25 Hz, –CHCH3), 3.48 (q, 2H, J = 7.07Hz, –OCH2CH3), 4.02 ppm (q, 1H, J = 7.25Hz, –CHCH3); HRMS (ESI, 140 eV): m/z [M+H+] calcd for C5H12NO2: 118.0868 found: 118.0794.
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1994, # 7, p. 1455 - 1462
[2] Dalton Transactions, 2008, # 13, p. 1689 - 1697
[3] Polyhedron, 2014, vol. 67, p. 520 - 528
[4] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
[5] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 6, p. 2336 - 2350
[6] Chinese Journal of Chemistry, 2011, vol. 29, # 5, p. 1011 - 1016
[7] Angewandte Chemie, International Edition, 2015, vol. 54, # 1, p. 179 - 183[8] Angewandte Chemie, 2015, vol. 127, # 1, p. 181 - 185,5
  • 2
  • [ 302-72-7 ]
  • [ 617-27-6 ]
Reference: [1] Patent: US4361439, 1982, A,
  • 3
  • [ 85231-99-8 ]
  • [ 617-27-6 ]
Reference: [1] Synthesis, 1982, # 11, p. 922 - 924
  • 4
  • [ 535-11-5 ]
  • [ 617-27-6 ]
Reference: [1] Synthesis, 1985, # 2, p. 202 - 204
  • 5
  • [ 71754-74-0 ]
  • [ 617-27-6 ]
Reference: [1] Synthesis, 1985, # 2, p. 202 - 204
  • 6
  • [ 100-97-0 ]
  • [ 598-72-1 ]
  • [ 617-27-6 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1948, vol. 283, p. 73
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