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[ CAS No. 613-08-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 613-08-1
Chemical Structure| 613-08-1
Structure of 613-08-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 613-08-1 ]

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Product Details of [ 613-08-1 ]

CAS No. :613-08-1 MDL No. :MFCD00142865
Formula : C15H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RZRJYURCNBXIST-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :101325
Synonyms :

Calculated chemistry of [ 613-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.41
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 4.53
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00539 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00205 mg/ml ; 0.00000922 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00165 mg/ml ; 0.00000743 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 613-08-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 613-08-1 ]

* 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 [ 613-08-1 ]

[ 613-08-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 117-78-2 ]
  • [ 613-08-1 ]
YieldReaction ConditionsOperation in experiment
72% With copper(ll) sulfate pentahydrate; ammonia; water; zinc; at 70 - 85℃; for 7.5h; Anthraquinone-2-carboxylic acid (2) (0.5 g, 2 mmol), zinc dust (2.6 g, 40 mmol), CuSO4 .5H2 O (0.1 g, 0.4mmol), and aqueous ammonia (35 mL, 26percent) were added to a 100-mL flask. The reaction mixture was stirredwith a magnetic stirrer under reflux at 70 C for 5.5 h. Then the reaction temperature was increased to 85 Cand kept for 2 h at this temperature. The completed hot reaction mixture was filtered to remove insolubleresidues and the filtrate was cooled. After that, the filtrate was acidified with dilute HCl (1:1) until pH wasbetween 4 and 5. The precipitated yellow solid was filtered and dried in a freeze dryer. Then the yellow solid wasrecrystallized in acetic acid. The reaction was completed with 72percent yield. 1 H NMR (400 MHz, DMSO-d6) 8.76 (s, 2H), 8.62 (s, 1H), 8.30?7.92 (m, 4H), 7.66-7.50 (m, 2H). 13 C NMR (100 MHz, DMSO-d6) 167.4,132.5, 132.1, 131.6, 131.5, 130.0, 128.5, 128.5, 128.3, 128.1, 127.5, 127.5, 126.7, 126.0, 124.1.
  • 2
  • [ 613-08-1 ]
  • [ 117-78-2 ]
  • 3
  • [ 117-78-2 ]
  • ammonium hydroxide [ No CAS ]
  • zinc dust [ No CAS ]
  • [ 613-08-1 ]
  • 4
  • [ 613-08-1 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
  • [ 117-78-2 ]
  • 5
  • [ 613-08-1 ]
  • anti-head-to-tail-2-anthracenecarboxylic acid dimer [ No CAS ]
  • syn-head-to-head-2-anthracenecarboxylic acid dimer [ No CAS ]
  • [ 117-78-2 ]
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