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[ CAS No. 302-84-1 ] {[proInfo.proName]}

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Chemical Structure| 302-84-1
Chemical Structure| 302-84-1
Structure of 302-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 302-84-1 ]

CAS No. :302-84-1 MDL No. :MFCD00064223
Formula : C3H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MTCFGRXMJLQNBG-UHFFFAOYSA-N
M.W : 105.09 Pubchem ID :617
Synonyms :

Calculated chemistry of [ 302-84-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 22.18
TPSA : 83.55 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) : -9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.19
Log Po/w (XLOGP3) : -3.07
Log Po/w (WLOGP) : -1.61
Log Po/w (MLOGP) : -3.91
Log Po/w (SILICOS-IT) : -1.45
Consensus Log Po/w : -1.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.57
Solubility : 3950.0 mg/ml ; 37.5 mol/l
Class : Highly soluble
Log S (Ali) : 1.88
Solubility : 7970.0 mg/ml ; 75.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.3
Solubility : 2080.0 mg/ml ; 19.8 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 302-84-1 ]

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 [ 302-84-1 ]

* 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 [ 302-84-1 ]
  • Downstream synthetic route of [ 302-84-1 ]

[ 302-84-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 302-84-1 ]
  • [ 881-90-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1927, vol. 458, p. 66
  • 2
  • [ 201230-82-2 ]
  • [ 302-84-1 ]
  • [ 598-42-5 ]
  • [ 113-21-3 ]
  • [ 3131-59-7 ]
  • [ 666-14-8 ]
  • [ 598-81-2 ]
  • [ 56-40-6 ]
  • [ 598-41-4 ]
  • [ 302-72-7 ]
  • [ 4726-84-5 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 7, p. 1069 - 1071
  • 3
  • [ 302-72-7 ]
  • [ 1068-84-4 ]
  • [ 302-84-1 ]
  • [ 5735-66-0 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 1996, vol. 60, # 11, p. 1851 - 1855
  • 4
  • [ 302-72-7 ]
  • [ 1068-84-4 ]
  • [ 302-84-1 ]
  • [ 5735-66-0 ]
  • [ 64-19-7 ]
  • [ 127-17-3 ]
  • [ 56-40-6 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 44, p. 4839 - 4842
  • 5
  • [ 77287-34-4 ]
  • [ 302-72-7 ]
  • [ 302-84-1 ]
  • [ 3130-87-8 ]
  • [ 56-40-6 ]
Reference: [1] Chemistry Letters, 1997, # 5, p. 393 - 394
[2] Chemistry Letters, 1997, # 5, p. 393 - 394
[3] Chemistry Letters, 1997, # 5, p. 393 - 394
  • 6
  • [ 302-84-1 ]
  • [ 501-53-1 ]
  • [ 2768-56-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4815 - 4830
[2] Chemische Berichte, 1932, vol. 65, p. 1192,1198
[3] Journal of Biological Chemistry, 1934, vol. 105, p. 547,551
  • 7
  • [ 302-84-1 ]
  • [ 501-53-1 ]
  • [ 2768-56-1 ]
  • [ 274689-81-5 ]
Reference: [1] Journal of Biological Chemistry, 1934, vol. 105, p. 547,551
  • 8
  • [ 302-84-1 ]
  • [ 2768-56-1 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 1373,1375
  • 9
  • [ 302-84-1 ]
  • [ 7732-18-5 ]
  • [ 501-53-1 ]
  • [ 2768-56-1 ]
Reference: [1] Chemische Berichte, 1932, vol. 65, p. 1192,1198
  • 10
  • [ 302-84-1 ]
  • [ 623-11-0 ]
  • [ 77-78-1 ]
  • [ 107-43-7 ]
Reference: [1] Journal of Biological Chemistry, 1941, vol. 140, p. 849
  • 11
  • [ 302-84-1 ]
  • [ 246855-94-7 ]
  • [ 127-09-3 ]
  • [ 156-54-7 ]
  • [ 867-56-1 ]
Reference: [1] Tetrahedron Asymmetry, 2011, vol. 22, # 13, p. 1473 - 1478
  • 12
  • [ 302-84-1 ]
  • [ 3940-27-0 ]
Reference: [1] Patent: US6436973, 2002, B1,
  • 13
  • [ 64-17-5 ]
  • [ 302-84-1 ]
  • [ 3940-27-0 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1986, vol. 20, # 9, p. 632 - 636[2] Khimiko-Farmatsevticheskii Zhurnal, 1986, vol. 20, # 9, p. 1064 - 1068
  • 14
  • [ 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
  • 15
  • [ 302-84-1 ]
  • [ 246855-94-7 ]
  • [ 127-09-3 ]
  • [ 156-54-7 ]
  • [ 867-56-1 ]
Reference: [1] Tetrahedron Asymmetry, 2011, vol. 22, # 13, p. 1473 - 1478
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