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[ CAS No. 82-05-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-05-3
Chemical Structure| 82-05-3
Structure of 82-05-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 82-05-3 ]

CAS No. :82-05-3 MDL No. :MFCD00003585
Formula : C17H10O Boiling Point : -
Linear Structure Formula :- InChI Key :HUKPVYBUJRAUAG-UHFFFAOYSA-N
M.W : 230.26 Pubchem ID :6697
Synonyms :

Calculated chemistry of [ 82-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.82
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 4.81
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.43
Log Po/w (SILICOS-IT) : 4.68
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.96
Solubility : 0.00255 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble
Log S (Ali) : -4.9
Solubility : 0.00289 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.76
Solubility : 0.0000402 mg/ml ; 0.000000175 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.63

Safety of [ 82-05-3 ]

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

Application In Synthesis of [ 82-05-3 ]

* 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 [ 82-05-3 ]
  • Downstream synthetic route of [ 82-05-3 ]

[ 82-05-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 81-96-9 ]
  • [ 82-05-3 ]
  • [ 116-71-2 ]
  • [ 116-96-1 ]
Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 7, p. 1413 - 1414[2] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 7, p. 1572 - 1573
[3] Russian Journal of Organic Chemistry, 2000, vol. 36, # 6, p. 861 - 865
  • 2
  • [ 82-05-3 ]
  • [ 116-71-2 ]
Reference： [1] Patent: US2293783, 1941, ,
[2] Patent: US1908712, 1928, ,
[3] Patent: US1845246, 1929, ,
[4] Patent: US1849826, 1931, ,
[5] Patent: US1844381, 1931, ,
[6] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 1331
[7] Aromatische Kohlenwasserstoffe <Berlin 1941>, S. 256,
[8] Kuenstliche organische Farbstoffe, Ergaenzungsband <Berlin 1935>, S. 90,
[9] Journal of the Chemical Society, 1922, vol. 121, p. 474,479
[10] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 1467
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 481
[12] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 481
[13] Chemische Berichte, 1905, vol. 38, p. 195
[14] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 824
[15] Bulletin of the Chemical Society of Japan, 1961, vol. 34, # 12, p. 1817 - 1819
[16] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[17] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[18] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[19] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[20] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 1508
[21] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 21, p. 1125
[22] Patent: US1993667, 1932, ,
[23] Patent: US1993668, 1933, ,
  • 3
  • [ 82-05-3 ]
  • [ 116-71-2 ]
  • [ 128-64-3 ]
Reference： [1] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[2] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[3] Chemiker-Zeitung, Chemische Apparatur, 1928, vol. 52, p. 62
[4] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[5] Chemiker-Zeitung, Chemische Apparatur, 1928, vol. 52, p. 62
[6] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[7] Chemiker-Zeitung, Chemische Apparatur, 1928, vol. 52, p. 62
[8] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[9] Justus Liebigs Annalen der Chemie, 1929, vol. 473, p. 278
[10] Chemiker-Zeitung, Chemische Apparatur, 1928, vol. 52, p. 62
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 746
[12] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 746
[13] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 746
[14] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 746
[15] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 746
  • 4
  • [ 81-96-9 ]
  • [ 82-05-3 ]
  • [ 116-71-2 ]
Reference： [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 6, p. 861 - 865
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