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[ CAS No. 5619-04-5 ] {[proInfo.proName]}

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Chemical Structure| 5619-04-5
Chemical Structure| 5619-04-5
Structure of 5619-04-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5619-04-5 ]

CAS No. :5619-04-5 MDL No. :MFCD00012593
Formula : C4H10ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 155.58 Pubchem ID :-
Synonyms :
H-DL-Ser-OMe.HCl

Calculated chemistry of [ 5619-04-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.46
TPSA : 72.55 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) : -7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : -0.72
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 97.4 mg/ml ; 0.626 mol/l
Class : Very soluble
Log S (Ali) : -0.41
Solubility : 60.4 mg/ml ; 0.388 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.57
Solubility : 583.0 mg/ml ; 3.75 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 5619-04-5 ]

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 [ 5619-04-5 ]

* 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 [ 5619-04-5 ]
  • Downstream synthetic route of [ 5619-04-5 ]

[ 5619-04-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5619-04-5 ]
  • [ 501-53-1 ]
  • [ 14464-15-4 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 20, p. 2586 - 2589
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4815 - 4830
[3] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 10, p. 1969 - 1988
[4] The Journal of organic chemistry, 1966, vol. 31, # 12, p. 3928 - 3935
[5] Journal of the Chemical Society C: Organic Chemistry, 1967, p. 997 - 1003
[6] Journal of the American Chemical Society, 2008, vol. 130, # 19, p. 6159 - 6169
  • 2
  • [ 5619-04-5 ]
  • [ 14464-15-4 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1958, vol. 12, p. 561,565
[2] Journal of the Chemical Society, 1959, p. 941,945
  • 3
  • [ 67-56-1 ]
  • [ 302-84-1 ]
  • [ 5619-04-5 ]
YieldReaction ConditionsOperation in experiment
94.2% for 19 h; Cooling with ice; Reflux In 100 ml of methanol is added in three-mouth bottle 30 ml, under the condition of the mechanical stirring ice-water bath, slow adds by drops two chlorine Asia sulphone 6.6 ml, after dripping, continue to stir 1h, the (II) 6.00g DL-serine (57mmol) inputs in three-mouth bottle, heating reflux reaction, reaction time 18h rear, reduced pressure distillation to remove the solvent, obtained after drying (III) 8.32g DL-serine methyl ester hydrochloride, yield 94.2percent.
Reference: [1] Heterocycles, 2012, vol. 86, # 2, p. 1575 - 1582
[2] Patent: CN105777611, 2016, A, . Location in patent: Paragraph 0048; 0049
[3] Australian Journal of Chemistry, 1994, vol. 47, # 5, p. 903 - 912
[4] Journal of the Chemical Society. Perkin Transactions 2, 1997, # 3, p. 503 - 507
[5] Journal of the American Chemical Society, 2010, vol. 132, # 7, p. 2274 - 2283
[6] Patent: WO2014/1782, 2014, A1, . Location in patent: Paragraph 00117
[7] Biomacromolecules, 2015, vol. 16, # 11, p. 3562 - 3573
  • 4
  • [ 67-56-1 ]
  • [ 119254-72-7 ]
  • [ 5619-04-5 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 17, p. 5573 - 5582
  • 5
  • [ 5619-04-5 ]
  • [ 33646-31-0 ]
Reference: [1] Australian Journal of Chemistry, 1994, vol. 47, # 5, p. 903 - 912
[2] Toxicology, 2003, vol. 190, # 3, p. 249 - 258
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