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[ CAS No. 1118-68-9 ] {[proInfo.proName]}

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Chemical Structure| 1118-68-9
Chemical Structure| 1118-68-9
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Product Details of [ 1118-68-9 ]

CAS No. :1118-68-9 MDL No. :MFCD00004283
Formula : C4H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFDGPVCHZBVARC-UHFFFAOYSA-N
M.W : 103.12 Pubchem ID :673
Synonyms :
Dimethylglycine;DMG;N,N-Dimethylglycine

Calculated chemistry of [ 1118-68-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.01
TPSA : 40.54 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) : -9.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -2.91
Log Po/w (WLOGP) : -0.37
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.94
Consensus Log Po/w : -0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.49
Solubility : 3160.0 mg/ml ; 30.6 mol/l
Class : Highly soluble
Log S (Ali) : 2.62
Solubility : 42700.0 mg/ml ; 414.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.3
Solubility : 208.0 mg/ml ; 2.01 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1118-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1118-68-9 ]

* 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.

  • Upstream synthesis route of [ 1118-68-9 ]
  • Downstream synthetic route of [ 1118-68-9 ]

[ 1118-68-9 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 50-00-0 ]
  • [ 56-40-6 ]
  • [ 1118-68-9 ]
Reference: [1] Chemistry and Physics of Lipids, 1997, vol. 86, # 2, p. 171 - 181
[2] Tetrahedron Letters, 2007, vol. 48, # 43, p. 7680 - 7682
[3] Synthesis, 2011, # 3, p. 490 - 496
[4] Tetrahedron Letters, 1991, vol. 32, # 31, p. 3847 - 3848
[5] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 10, p. 3021 - 3025
[6] Yakugaku Zasshi, 1946, vol. 66, p. 4[7] Chem.Abstr., 1951, p. 7956
[8] Journal of the Chemical Society, 1950, p. 1342,1345
[9] Journal of the American Chemical Society, 1951, vol. 73, p. 864
[10] Journal of the American Chemical Society, 1933, vol. 55, p. 4576
[11] Journal of pharmaceutical sciences, 1969, vol. 58, # 10, p. 1228 - 1232
[12] Bulletin of the Chemical Society of Japan, 1968, vol. 41, # 7, p. 1679 - 1681
[13] Analytical Chemistry, 2007, vol. 79, # 22, p. 8631 - 8638
[14] Patent: US2013/78728, 2013, A1, . Location in patent: Sheet 4
[15] Journal of Mass Spectrometry, 2015, vol. 50, # 5, p. 771 - 781
  • 2
  • [ 18319-88-5 ]
  • [ 1118-68-9 ]
Reference: [1] Patent: EP1435351, 2004, A1, . Location in patent: Page 6-7
  • 3
  • [ 7148-06-3 ]
  • [ 4229-44-1 ]
  • [ 1118-68-9 ]
  • [ 65753-93-7 ]
Reference: [1] Patent: US6153793, 2000, A,
[2] Patent: US6153793, 2000, A,
  • 4
  • [ 6000-59-5 ]
  • [ 124-40-3 ]
  • [ 1118-68-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 3, p. 603 - 605
  • 5
  • [ 124-40-3 ]
  • [ 298-12-4 ]
  • [ 1118-68-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 27, p. 5121 - 5124
  • 6
  • [ 124-40-3 ]
  • [ 79-11-8 ]
  • [ 1118-68-9 ]
Reference: [1] Archiv der Pharmazie, 1961, vol. 294 /66, p. 427 - 439
[2] Journal of the Indian Chemical Society, 1962, vol. 39, p. 628 - 634
[3] B.Ph.P., 1908, vol. 11, p. 195
[4] Biochemical Journal, 1928, vol. 22, p. 1257
[5] B. Ph. P., 1908, vol. 11, p. 195
[6] Patent: US2203060, 1937, ,
[7] Bulletin de la Societe Chimique de France, 1963, p. 2067 - 2074
[8] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, # 10, p. 3233 - 3237[9] Zhurnal Obshchei Khimii, 1964, vol. 34, # 10, p. 3187 - 3192
  • 7
  • [ 33229-89-9 ]
  • [ 1118-68-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1983, # 6, p. 950 - 961
  • 8
  • [ 133604-81-6 ]
  • [ 1118-68-9 ]
  • [ 108-68-9 ]
Reference: [1] Journal of the American Chemical Society, 1991, vol. 113, # 9, p. 3451 - 3458
  • 9
  • [ 926-64-7 ]
  • [ 1118-68-9 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 25, p. 78
  • 10
  • [ 124225-44-1 ]
  • [ 20837-43-8 ]
  • [ 1118-68-9 ]
  • [ 114444-46-1 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 2, p. 779 - 786
  • 11
  • [ 108-01-0 ]
  • [ 1118-68-9 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1958, vol. 246, p. 1714,1716[2] Bulletin de la Societe Chimique de France, 1959, p. 315,316
  • 12
  • [ 89222-12-8 ]
  • [ 1118-68-9 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 550
  • 13
  • [ 50-00-0 ]
  • [ 56-40-6 ]
  • [ 107-97-1 ]
  • [ 1118-68-9 ]
Reference: [1] Biochemische Zeitschrift, 1913, vol. 51, p. 123
  • 14
  • [ 124-40-3 ]
  • [ 107-16-4 ]
  • [ 1118-68-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1894, vol. 279, p. 41
  • 15
  • [ 50-00-0 ]
  • [ 64-18-6 ]
  • [ 56-40-6 ]
  • [ 1118-68-9 ]
  • [ 124-38-9 ]
  • [ 75-50-3 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4576
  • 16
  • [ 50-00-0 ]
  • [ 64-19-7 ]
  • [ 56-40-6 ]
  • [ 1118-68-9 ]
  • [ 124-38-9 ]
  • [ 75-50-3 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4576
  • 17
  • [ 6027-13-0 ]
  • [ 107-43-7 ]
  • [ 1118-68-9 ]
  • [ 63-68-3 ]
Reference: [1] Journal of Biological Chemistry, 1950, vol. 182, p. 489
[2] Journal of Biological Chemistry, 1947, vol. 169, p. 251 - 255[3] Journal of Biological Chemistry, 1948, vol. 176, p. 791
[4] Archives of Biochemistry, 1949, vol. 24, p. 252
[5] Archives of biochemistry, 1949, vol. 22, # 3, p. 474 - 474
  • 18
  • [ 1118-68-9 ]
  • [ 454-29-5 ]
  • [ 348-67-4 ]
Reference: [1] Agricultural and Biological Chemistry, 1984, vol. 48, # 1, p. 143 - 148
  • 19
  • [ 1118-68-9 ]
  • [ 2491-06-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 10, p. 3021 - 3025
  • 20
  • [ 1118-68-9 ]
  • [ 60853-81-8 ]
Reference: [1] Farmaco, Edizione Scientifica, 1986, vol. 41, # 2, p. 131 - 150
[2] Patent: US2003/212111, 2003, A1,
[3] RSC Advances, 2017, vol. 7, # 75, p. 47297 - 47308
[4] Patent: CN108707139, 2018, A, . Location in patent: Paragraph 0437; 0440; 0441; 0442
  • 21
  • [ 1118-68-9 ]
  • [ 1240137-87-4 ]
  • [ 1088965-37-0 ]
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1254 - 1263
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