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[ CAS No. 822-16-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 822-16-2
Chemical Structure| 822-16-2
Structure of 822-16-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 822-16-2 ]

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Product Details of [ 822-16-2 ]

CAS No. :822-16-2 MDL No. :MFCD00036404
Formula : C18H35NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYYKJJJTJZKILX-UHFFFAOYSA-M
M.W : 306.46 Pubchem ID :2724691
Synonyms :

Calculated chemistry of [ 822-16-2 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 16
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 88.47
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.54
Log Po/w (XLOGP3) : 8.23
Log Po/w (WLOGP) : 5.0
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 6.13
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.87
Solubility : 0.000414 mg/ml ; 0.00000135 mol/l
Class : Moderately soluble
Log S (Ali) : -8.93
Solubility : 0.000000357 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.11
Solubility : 0.000236 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.65

Safety of [ 822-16-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 822-16-2 ]

* 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 [ 822-16-2 ]
  • Downstream synthetic route of [ 822-16-2 ]

[ 822-16-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 822-16-2 ]
  • [ 555-43-1 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 2767[2] Chem. Zentralbl., 1904, vol. 75, # II, p. 413
  • 2
  • [ 96-11-7 ]
  • [ 822-16-2 ]
  • [ 555-43-1 ]
Reference: [1] Z.B., 1903, vol. 44, p. 86
  • 3
  • [ 57-11-4 ]
  • [ 822-16-2 ]
Reference: [1] Patent: CN106187745, 2016, A, . Location in patent: Paragraph 0040-0046
[2] Physica Status Solidi (A) Applications and Materials Science, 2018, vol. 215, # 1,
  • 4
  • [ 3420-72-2 ]
  • [ 638-08-4 ]
  • [ 822-16-2 ]
Reference: [1] Patent: US4605674, 1986, A,
  • 5
  • [ 75-75-2 ]
  • [ 1912-32-9 ]
  • [ 123-95-5 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
  • [ 2386-57-4 ]
Reference: [1] Patent: US2006/30725, 2006, A1, . Location in patent: Page/Page column 6
  • 6
  • [ 141-53-7 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
Reference: [1] Zeitschrift fuer Physikalische Chemie (Leipzig), 1981, vol. 262, # 6, p. 1009 - 1031
  • 7
  • [ 75-75-2 ]
  • [ 1912-32-9 ]
  • [ 123-95-5 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
  • [ 2386-57-4 ]
Reference: [1] Patent: US2006/30725, 2006, A1, . Location in patent: Page/Page column 6
  • 8
  • [ 822-16-2 ]
  • [ 3507-99-1 ]
  • [ 660-60-6 ]
Reference: [1] Patent: EP2248797, 2010, A1, . Location in patent: Page/Page column 11
  • 9
  • [ 822-16-2 ]
  • [ 660-60-6 ]
Reference: [1] Dalton Transactions, 2009, # 47, p. 10534 - 10540
[2] RSC Advances, 2014, vol. 4, # 74, p. 39547 - 39551
[3] Journal of the American Chemical Society, 2014, vol. 136, # 44, p. 15684 - 15693
  • 10
  • [ 822-16-2 ]
  • [ 7758-99-8 ]
  • [ 660-60-6 ]
Reference: [1] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[2] 8th int. Congr. appl. Chem., Washington-New York 1912, Bd. 11, S. 7/11,
[3] Annalen der Physik (Weinheim, Germany), [4] Annalen der Physik (Weinheim, Germany), 1852, vol. 87, p. 553 - 587
[5] Journal fuer Praktische Chemie (Leipzig), [6] Journal fuer Praktische Chemie (Leipzig), 1855, vol. 66, p. 1 - 51
[7] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
  • 11
  • [ 822-16-2 ]
  • [ 660-60-6 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 34, p. 5906 - 5910
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