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[ CAS No. 85-02-9 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 85-02-9
Chemical Structure| 85-02-9
Structure of 85-02-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85-02-9 ]

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Product Details of [ 85-02-9 ]

CAS No. :85-02-9 MDL No. :MFCD00022235
Formula : C13H9N Boiling Point : -
Linear Structure Formula :- InChI Key :HCAUQPZEWLULFJ-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :6796
Synonyms :

Calculated chemistry of [ 85-02-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.25
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0252 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0745 mg/ml ; 0.000416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.37
Solubility : 0.000757 mg/ml ; 0.00000423 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 85-02-9 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85-02-9 ]

* 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.

  • Downstream synthetic route of [ 85-02-9 ]

[ 85-02-9 ] Synthesis Path-Downstream   1~88

  • 1
  • [ 68633-88-5 ]
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  • 3
  • [ 65714-31-0 ]
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  • 6
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  • [ 75-00-3 ]
  • [ 124-38-9 ]
  • [ 73459-62-8 ]
  • 7
  • [ 85-02-9 ]
  • [ 88735-43-7 ]
  • N-<(5,6-benzocoumarin-3-yl)-carbomethyl>benzo<f>quinolinium bromide [ No CAS ]
  • 8
  • [ 85-02-9 ]
  • [ 79-03-8 ]
  • [ 121-45-9 ]
  • (4-Propionyl-1,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Propionyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 9
  • [ 85-02-9 ]
  • [ 79-03-8 ]
  • [ 121-45-9 ]
  • (4-Propionyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Propionyl-3,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 10
  • [ 85-02-9 ]
  • [ 541-41-3 ]
  • [ 121-45-9 ]
  • 1-(Dimethoxy-phosphoryl)-1H-benzo[f]quinoline-4-carboxylic acid ethyl ester [ No CAS ]
  • 3-(Dimethoxy-phosphoryl)-3H-benzo[f]quinoline-4-carboxylic acid ethyl ester [ No CAS ]
  • 11
  • [ 85-02-9 ]
  • [ 541-41-3 ]
  • [ 121-45-9 ]
  • 3-(Dimethoxy-phosphoryl)-3H-benzo[f]quinoline-4-carboxylic acid ethyl ester [ No CAS ]
  • 12
  • [ 85-02-9 ]
  • [ 108-24-7 ]
  • [ 80028-83-7 ]
  • [ 80028-82-6 ]
  • [ 80028-85-9 ]
  • 14
  • [ 85-02-9 ]
  • [ 98-88-4 ]
  • [ 121-45-9 ]
  • (4-Benzoyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Benzoyl-1,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 15
  • [ 85-02-9 ]
  • [ 98-88-4 ]
  • [ 121-45-9 ]
  • (4-Benzoyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Benzoyl-3,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 16
  • [ 85-02-9 ]
  • [ 122-01-0 ]
  • [ 121-45-9 ]
  • [4-(4-Chloro-benzoyl)-3,4-dihydro-benzo[f]quinolin-3-yl]-phosphonic acid dimethyl ester [ No CAS ]
  • [4-(4-Chloro-benzoyl)-1,4-dihydro-benzo[f]quinolin-1-yl]-phosphonic acid dimethyl ester [ No CAS ]
  • 17
  • [ 85-02-9 ]
  • [ 64-19-7 ]
  • [ 89523-50-2 ]
  • 20
  • [ 85-02-9 ]
  • [ 75-36-5 ]
  • [ 121-45-9 ]
  • (4-Acetyl-1,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Acetyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 21
  • [ 85-02-9 ]
  • [ 75-36-5 ]
  • [ 121-45-9 ]
  • (4-Acetyl-3,4-dihydro-benzo[f]quinolin-3-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • (4-Acetyl-3,4-dihydro-benzo[f]quinolin-1-yl)-phosphonic acid dimethyl ester [ No CAS ]
  • 25
  • [ 85-02-9 ]
  • <5-(bromoacetyl)furfuryl>triphenylphosphonium bromide [ No CAS ]
  • 2-(benzo<f>quinolinioacetyl)-5-<(triphenylphosphonio)methyl>furan dibromide [ No CAS ]
  • 27
  • [ 85-02-9 ]
  • [ 3155-30-4 ]
  • [ 115095-28-8 ]
  • 29
  • [ 85-02-9 ]
  • [ 80028-83-7 ]
  • [ 92039-24-2 ]
  • [ 80028-85-9 ]
  • 30
  • [ 17104-69-7 ]
  • [ 85-02-9 ]
  • [ 23981-08-0 ]
  • [ 75539-85-4 ]
  • 31
  • [ 17104-69-7 ]
  • [ 85-02-9 ]
  • [ 75539-85-4 ]
  • 32
  • [ 831-91-4 ]
  • [ 72490-90-5 ]
  • [ 85-02-9 ]
  • [ 2154-56-5 ]
  • [ 13133-62-5 ]
  • 43
  • [ 85-02-9 ]
  • 10-fluorobenzo<f>quinoline [ No CAS ]
  • 44
  • [ 85-02-9 ]
  • 7-Fluorobenzo(f)quinoline [ No CAS ]
  • 45
  • [ 91-59-8 ]
  • oleum [ No CAS ]
  • [ 85-02-9 ]
  • 46
  • [ 85-02-9 ]
  • [ 57955-12-1 ]
  • 47
  • [ 85-02-9 ]
  • [ 80276-03-5 ]
  • 48
  • [ 85-02-9 ]
  • [ 80028-87-1 ]
  • 49
  • [ 85-02-9 ]
  • [ 80028-88-2 ]
  • 50
  • [ 85-02-9 ]
  • 4-Methoxycarbonyl-benzo[f]quinolinium; perchlorate [ No CAS ]
  • 51
  • [ 85-02-9 ]
  • 3-(1H-Indol-3-yl)-4-methoxycarbonyl-benzo[f]quinolinium; perchlorate [ No CAS ]
  • 52
  • [ 85-02-9 ]
  • [ 131169-23-8 ]
  • 53
  • [ 85-02-9 ]
  • E-6-Azido-5,6-dihydro-5-benzo<f>quinolinol [ No CAS ]
  • 54
  • [ 85-02-9 ]
  • [ 94684-55-6 ]
  • 56
  • [ 85-02-9 ]
  • [ 501080-61-1 ]
  • 59
  • [ 85-02-9 ]
  • 10-nitro-benzo[<i>f</i>]quinoline-4-oxide [ No CAS ]
  • 60
  • [ 85-02-9 ]
  • 7-nitro-benzo[<i>f</i>]quinoline-4-oxide [ No CAS ]
  • 61
  • [ 85-02-9 ]
  • [ 94871-51-9 ]
  • 62
  • [ 85-02-9 ]
  • [ 92039-24-2 ]
  • 63
  • [ 85-02-9 ]
  • [ 109219-47-8 ]
  • 64
  • [ 581-97-5 ]
  • [ 85-02-9 ]
  • 65
  • [ 7597-73-1 ]
  • [ 85-02-9 ]
  • 66
  • [ 85-02-9 ]
  • 3-iodo-4-methyl-benzo[<i>f</i>]quinolinium; iodide [ No CAS ]
  • 67
  • [ 85-02-9 ]
  • 4-ethyl-3-iodo-benzo[<i>f</i>]quinolinium; iodide [ No CAS ]
  • 68
  • [ 85-02-9 ]
  • (4-methyl-benzo[<i>f</i>]quinolin-3-yl)-(1-methyl-[2]quinolyl)-methinium ; iodide [ No CAS ]
  • 69
  • [ 85-02-9 ]
  • (4-ethyl-benzo[<i>f</i>]quinolin-3-yl)-(1-methyl-[2]quinolyl)-methinium ; iodide [ No CAS ]
  • 70
  • [ 85-02-9 ]
  • (1-ethyl-[2]quinolyl)-(4-methyl-benzo[<i>f</i>]quinolin-3-yl)-methinium ; iodide [ No CAS ]
  • 71
  • [ 85-02-9 ]
  • bis-(4-methyl-benzo[<i>f</i>]quinolin-3-yl)-methinium ; iodide [ No CAS ]
  • 72
  • [ 85-02-9 ]
  • (4-ethyl-benzo[<i>f</i>]quinolin-3-yl)-(4-methyl-benzo[<i>f</i>]quinolin-3-yl)-methinium ; iodide [ No CAS ]
  • 73
  • [ 85-02-9 ]
  • bis-(4-ethyl-benzo[<i>f</i>]quinolin-3-yl)-methinium ; iodide [ No CAS ]
  • 74
  • [ 91804-76-1 ]
  • [ 85-02-9 ]
  • 75
  • [ 85-02-9 ]
  • [ 12029-98-0 ]
  • 1-azaphenanthren-5,6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetic acid; Part A: Preparation of 1-azaphenanthren-5,6-dione Following the procedure described in Example 608, Part A, 37.5 g (0.153 mole) of commercial 1-azaphenanthrene, 55 g (0.165 mole) of iodine pentoxide in 600 ml glacial acetic acid were refluxed 2 hours. Identical workup yielded 8.4 g, m.p. 215-16.
  • 77
  • [ 85-02-9 ]
  • cadmium(II) [ No CAS ]
  • [ 7681-11-0 ]
  • 5.6-Benzochinolinium tetrajodocadmat [ No CAS ]
  • 78
  • [ 85-02-9 ]
  • cadmium sulfate [ No CAS ]
  • [ 7681-11-0 ]
  • 5.6-Benzochinolinium tetrajodocadmat [ No CAS ]
  • 79
  • [ 85-02-9 ]
  • copper(II) dichloroacetate tetrahydrate [ No CAS ]
  • copper(II) dichloroacetate * 2 5,6-benzo-quinoline [ No CAS ]
  • 80
  • [ 85-02-9 ]
  • copper(II) monochloroacetate tetrahydrate [ No CAS ]
  • copper(II) monochloroacetate * 5,6-benzo-quinoline [ No CAS ]
  • 81
  • [ 85-02-9 ]
  • copper(II) monochloroacetate tetrahydrate [ No CAS ]
  • copper(II) monochloroacetate * 2 5,6-benzo-quinoline [ No CAS ]
  • 82
  • [ 85-02-9 ]
  • [ 4124-18-9 ]
  • copper(II) dichloroacetate * 5,6-benzo-quinoline [ No CAS ]
  • copper(II) dichloroacetate * 2 5,6-benzo-quinoline [ No CAS ]
  • 83
  • [ 85-02-9 ]
  • copper(II) monobromoacetate monohydrate [ No CAS ]
  • copper(II) monobromoacetate * 5,6-benzo-quinoline [ No CAS ]
  • 84
  • [ 85-02-9 ]
  • copper(II) monobromoacetate monohydrate [ No CAS ]
  • copper(II) monobromoacetate * 2 5,6-benzo-quinoline [ No CAS ]
  • 86
  • [ 85-02-9 ]
  • [ 17017-98-0 ]
  • copper(II) trichloroacetate * 2 5,6-benzo-quinoline [ No CAS ]
  • 87
  • [ 85-02-9 ]
  • Co(II) chloride hydrate [ No CAS ]
  • [ 56082-24-7 ]
  • 88
  • [ 85-02-9 ]
  • hydrated copper(II) chloride [ No CAS ]
  • [ 138708-25-5 ]
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