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[ CAS No. 85-01-8 ] {[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+
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3d Animation Molecule Structure of 85-01-8
Chemical Structure| 85-01-8
Chemical Structure| 85-01-8
Structure of 85-01-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85-01-8 ]

CAS No. :85-01-8 MDL No. :MFCD00001168
Formula : C14H10 Boiling Point : -
Linear Structure Formula :(C6H4)2(CH)2 InChI Key :YNPNZTXNASCQKK-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :995
Synonyms :
[3]Helicene;Ravatite;NSC 26256

Calculated chemistry of [ 85-01-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.45
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 4.46
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 5.17
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 4.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0057 mg/ml ; 0.000032 mol/l
Class : Moderately soluble
Log S (Ali) : -4.18
Solubility : 0.0118 mg/ml ; 0.0000662 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.75
Solubility : 0.00032 mg/ml ; 0.00000179 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 85-01-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P305+P351+P338 UN#:3077
Hazard Statements:H319-H334-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85-01-8 ]

* 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 [ 85-01-8 ]
  • Downstream synthetic route of [ 85-01-8 ]

[ 85-01-8 ] Synthesis Path-Upstream   1~26

  • 1
  • [ 4885-02-3 ]
  • [ 85-01-8 ]
  • [ 4707-71-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 11, p. 3611 - 3622
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 19 - 24
  • 2
  • [ 85-01-8 ]
  • [ 68-12-2 ]
  • [ 4707-71-5 ]
Reference: [1] Synlett, 2000, # 8, p. 1115 - 1118
[2] Journal of the Indian Chemical Society, 2008, vol. 85, # 9, p. 959 - 961
[3] Synthetic Communications, 1999, vol. 29, # 4, p. 677 - 683
  • 3
  • [ 85-01-8 ]
  • [ 4707-71-5 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 339,342
  • 4
  • [ 85-01-8 ]
  • [ 761-65-9 ]
  • [ 4707-71-5 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 4, p. 677 - 683
  • 5
  • [ 85-01-8 ]
  • [ 109-94-4 ]
  • [ 4707-71-5 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 4, p. 677 - 683
  • 6
  • [ 7647-01-0 ]
  • [ 7446-70-0 ]
  • [ 74-90-8 ]
  • [ 85-01-8 ]
  • [ 108-90-7 ]
  • [ 4707-71-5 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 339,342
  • 7
  • [ 85-01-8 ]
  • [ 53348-05-3 ]
Reference: [1] Arkivoc, 2011, vol. 2011, # 9, p. 15 - 37
  • 8
  • [ 446-48-0 ]
  • [ 95-52-3 ]
  • [ 85-01-8 ]
  • [ 776-35-2 ]
  • [ 349-38-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2002, # 3, p. 402 - 415
  • 9
  • [ 85-01-8 ]
  • [ 573-17-1 ]
YieldReaction ConditionsOperation in experiment
91% With acetic acid; potassium bromide In water at 40℃; for 4.5 h; In a 50ml round bottom flask equipped of a magnetic successively added acetic acid: water = 9:1 solvent (10ml), and(514 mg, 2 mmol) and KBr (215 mg, 1.8 mmol) were added and dissolved under magnetic stirring.1.2 gZnAl-BrO3 - LDHs (1.2 mmol BrO3-) were slowly added in batches over half an hour and the reaction temperature was controlled at 40 ° C for 4 hours. TLC was followed by monitoring the reaction process with ethyl acetate-petroleum ether (v / v = 1: 15) developing solvent. After completion of the reaction, the mixture was extracted with dichloromethane (3 x 10 mL) and the combined organic phases were washed again with distilled water (3 x 10 mL). And finally dried with anhydrous sodium sulfate, filtered and chromatographed (eluent ratio: petroleum ether to ethyl acetate volume ratio of 15: 1) to obtain white crystals in 91percent yiel
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[4] Patent: CN107151197, 2017, A, . Location in patent: Paragraph 0018; 0019; 0021-0024; 0025-0028
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[8] Tetrahedron Letters, 1994, vol. 35, # 40, p. 7429 - 7432
[9] Tetrahedron Letters, 1998, vol. 39, # 44, p. 8163 - 8166
[10] Justus Liebigs Annalen der Chemie, 1944, vol. 556, p. 1,7
[11] Journal of the American Chemical Society, 1936, vol. 58, p. 2101
[12] Organic Syntheses, 1958, vol. Coll. Vol. III, p. 134
[13] Zhurnal Obshchei Khimii, 1951, vol. 21, p. 1517,1523; engl. Ausg. S. 1659, 1664
[14] Journal of the Chemical Society, 1923, vol. 123, p. 3097,3099
[15] Journal of the Chemical Society, 1923, vol. 123, p. 3097,3099
[16] Synthesis, 1976, p. 621 - 623
[17] Recueil des Travaux Chimiques des Pays-Bas, 1965, vol. 84, p. 1047 - 1057
[18] Journal of Organic Chemistry, 1970, vol. 35, p. 25 - 30
[19] Journal of the American Chemical Society, 1966, vol. 88, # 24, p. 5837 - 5845
[20] Journal of Organic Chemistry, 1962, vol. 27, p. 2520 - 2522
[21] Mendeleev Communications, 2014, vol. 24, # 2, p. 117 - 118
  • 10
  • [ 85-01-8 ]
  • [ 573-17-1 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 19, p. 4155 - 4158
[2] Organic Letters, 2008, vol. 10, # 19, p. 4155 - 4158
  • 11
  • [ 85-01-8 ]
  • [ 573-17-1 ]
  • [ 947-72-8 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 2, p. 147 - 150
  • 12
  • [ 776-35-2 ]
  • [ 573-17-1 ]
  • [ 85-01-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 4, p. 769 - 771
  • 13
  • [ 56-23-5 ]
  • [ 128-08-5 ]
  • [ 85-01-8 ]
  • [ 573-17-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1944, vol. 556, p. 1,7
  • 14
  • [ 38731-93-0 ]
  • [ 4237-44-9 ]
  • [ 85-01-8 ]
  • [ 75703-41-2 ]
  • [ 120211-92-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 18, p. 5437 - 5442
  • 15
  • [ 38731-93-0 ]
  • [ 4237-44-9 ]
  • [ 85-01-8 ]
  • [ 15067-24-0 ]
  • [ 75703-41-2 ]
  • [ 120211-92-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 18, p. 5437 - 5442
  • 16
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 5960-69-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1593 - 1596
[2] Bulletin de la Societe Chimique de France, 1966, p. 180 - 184
  • 17
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 2039-77-2 ]
  • [ 5960-69-0 ]
  • [ 5968-48-9 ]
Reference: [1] Chemical Communications, 1998, # 19, p. 2097 - 2098
  • 18
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 5960-69-0 ]
  • [ 2039-76-1 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 30, p. 9330 - 9337
  • 19
  • [ 85-01-8 ]
  • [ 7664-39-3 ]
  • [ 108-24-7 ]
  • [ 5960-69-0 ]
  • [ 2039-76-1 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 49,51
  • 20
  • [ 75-15-0 ]
  • [ 7446-70-0 ]
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 5960-69-0 ]
  • [ 2039-76-1 ]
Reference: [1] Chemical Reviews (Washington, DC, United States), 1955, vol. 55, p. 229,255
[2] Journal of the American Chemical Society, 1930, vol. 52, p. 3704,3708[3] Journal of the American Chemical Society, 1933, vol. 55, p. 2995 Anm. 9
  • 21
  • [ 7446-70-0 ]
  • [ 85-01-8 ]
  • [ 98-95-3 ]
  • [ 75-36-5 ]
  • [ 5960-69-0 ]
  • [ 2039-76-1 ]
Reference: [1] Chemische Berichte, 1943, vol. 76, p. 149,154
[2] Journal of the American Chemical Society, 1930, vol. 52, p. 3704,3708[3] Journal of the American Chemical Society, 1933, vol. 55, p. 2995 Anm. 9
  • 22
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 2039-77-2 ]
  • [ 5960-69-0 ]
  • [ 2039-76-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1989, vol. 331, # 1, p. 15 - 21
[2] Journal fuer Praktische Chemie (Leipzig), 1989, vol. 331, # 1, p. 15 - 21
[3] Journal fuer Praktische Chemie (Leipzig), 1989, vol. 331, # 1, p. 15 - 21
  • 23
  • [ 75-15-0 ]
  • [ 7446-70-0 ]
  • [ 85-01-8 ]
  • [ 75-36-5 ]
  • [ 2039-77-2 ]
  • [ 5960-69-0 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 164,169
  • 24
  • [ 85-01-8 ]
  • [ 20246-81-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2015, vol. 623, # 1, p. 275 - 284
  • 25
  • [ 85-01-8 ]
  • [ 1680-51-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1978, vol. 51, p. 618 - 624
  • 26
  • [ 626-17-5 ]
  • [ 85-01-8 ]
  • [ 1184-88-9 ]
  • [ 56666-55-8 ]
  • [ 154532-34-0 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 1, p. 263 - 269
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