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[ CAS No. 622-93-5 ] {[proInfo.proName]}

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Chemical Structure| 622-93-5
Chemical Structure| 622-93-5
Structure of 622-93-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 622-93-5 ]

CAS No. :622-93-5 MDL No. :MFCD00002947
Formula : C7H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :WKCYFSZDBICRKL-UHFFFAOYSA-N
M.W : 131.22 Pubchem ID :12159
Synonyms :

Calculated chemistry of [ 622-93-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.82
TPSA : 23.47 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 23.6 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (Ali) : -0.74
Solubility : 23.9 mg/ml ; 0.182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 5.18 mg/ml ; 0.0394 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 622-93-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 622-93-5 ]

* 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 [ 622-93-5 ]
  • Downstream synthetic route of [ 622-93-5 ]

[ 622-93-5 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 622-93-5 ]
  • [ 104-77-8 ]
Reference: [1] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1936, vol. 9, p. 304,314[2] Chem. Zentralbl., 1936, vol. 107, # II, p. 1543
[3] Chemische Berichte, 1935, vol. 68, p. 754,759
[4] Journal of the American Chemical Society, 1945, vol. 67, p. 1416,1417
[5] Journal of the American Chemical Society, 1944, vol. 66, p. 888,891
[6] Archiv der Pharmazie (Weinheim, Germany), 1933, p. 572[7] Zhurnal Obshchei Khimii, 1934, vol. 4, p. 257
[8] Chemische Berichte, 1935, vol. 68, p. 754,759
[9] Journal of the American Chemical Society, 1945, vol. 67, p. 1416,1417
[10] Journal of the American Chemical Society, 1944, vol. 66, p. 888,891
[11] Archiv der Pharmazie (Weinheim, Germany), 1933, p. 572[12] Zhurnal Obshchei Khimii, 1934, vol. 4, p. 257
[13] Canadian Journal of Chemistry, 1965, vol. 43, p. 3119 - 3128
[14] The Journal of pharmacy and pharmacology, 1964, vol. 16, p. 618 - 626
[15] Arzneimittel-Forschung, 1962, vol. 12, p. 25 - 29
[16] Liebigs Annalen der Chemie, 1993, # 7, p. 809 - 810
[17] Patent: US2008/249316, 2008, A1, . Location in patent: Page/Page column 6
  • 2
  • [ 109-89-7 ]
  • [ 109-78-4 ]
  • [ 622-93-5 ]
Reference: [1] Patent: US9469595, 2016, B1, . Location in patent: Page/Page column 7; 8
[2] Patent: WO2016/209629, 2016, A1, . Location in patent: Paragraph 0054
  • 3
  • [ 660-68-4 ]
  • [ 109-89-7 ]
  • [ 109-78-4 ]
  • [ 622-93-5 ]
Reference: [1] Patent: WO2016/209629, 2016, A1, . Location in patent: Paragraph 0052; 0053
  • 4
  • [ 503-30-0 ]
  • [ 109-89-7 ]
  • [ 622-93-5 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 38, p. 7089 - 7092
[2] Tetrahedron Letters, 1994, vol. 35, # 5, p. 761 - 764
  • 5
  • [ 109-89-7 ]
  • [ 627-30-5 ]
  • [ 622-93-5 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1278
[2] Journal of the Chemical Society, 1945, p. 630,633
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 1298
[4] Chemische Berichte, 1884, vol. 17, p. 511
[5] Proceedings of the Indiana Academy of Science, 1940, vol. 49, p. 101[6] Chem.Abstr., 1941, p. 5460
[7] Tetrahedron Letters, 1994, vol. 35, # 11, p. 1715 - 1718
  • 6
  • [ 109-89-7 ]
  • [ 627-18-9 ]
  • [ 622-93-5 ]
Reference: [1] ChemPlusChem, 2017, vol. 82, # 10, p. 1235 - 1244
  • 7
  • [ 5515-83-3 ]
  • [ 622-93-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1934, vol. 4, p. 253,266[2] Archiv der Pharmazie (Weinheim, Germany), 1933, vol. 271, p. 569,579[3] Chem. Zentralbl., 1935, vol. 106, # I, p. 2984
[4] Collection of Czechoslovak Chemical Communications, 1959, vol. 24, p. 1860,1863
[5] Chemische Berichte, 1926, vol. 59, p. 1955
[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1907, vol. 145, p. 126[7] Bulletin de la Societe Chimique de France, 1908, vol. <4> 3, p. 376
[8] Journal of the American Chemical Society, 1928, vol. 50, p. 1446 Anm.5
  • 8
  • [ 131867-83-9 ]
  • [ 622-93-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1961, vol. 9, p. 485 - 491
  • 9
  • [ 693-03-8 ]
  • [ 109-89-7 ]
  • [ 622-93-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2789
  • 10
  • [ 109-89-7 ]
  • [ 107-18-6 ]
  • [ 622-93-5 ]
Reference: [1] Yakugaku Zasshi, 1954, vol. 74, p. 763[2] Chem.Abstr., 1955, p. 11646
[3] Yakugaku Zasshi, 1954, vol. 74, p. 763[4] Chem.Abstr., 1955, p. 11646
  • 11
  • [ 503-30-0 ]
  • [ 124-38-9 ]
  • [ 109-89-7 ]
  • [ 622-93-5 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 18, p. 3207 - 3214
  • 12
  • [ 20907-32-8 ]
  • [ 109-89-7 ]
  • [ 622-93-5 ]
Reference: [1] Chemische Berichte, 1942, vol. 75, p. 136,382
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 514
[3] Chemische Berichte, 1942, vol. 75, p. 123,129
  • 13
  • [ 10369-80-9 ]
  • [ 622-93-5 ]
Reference: [1] Chemische Berichte, 1916, vol. 49, p. 970
  • 14
  • [ 64-67-5 ]
  • [ 156-87-6 ]
  • [ 622-93-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1961, vol. 9, p. 343 - 351
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